Ecoles Thématiques de la Société Française de la Neutronique

Monoclonal Antibodies

Tania M. Manieri, Carolina G. Magalhaes, Daniela Y. Takata, João V. Batalha-Carvalho and Ana M. Moro
Monoclonal Antibodies (2021)
DOI: 10.5772/intechopen.94366
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Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields

Ilias Patmanidis, Riccardo Alessandri, Alex H. de Vries and Siewert J. Marrink
Molecules 26 (19) 6069 (2021)
DOI: 10.3390/molecules26196069
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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Prateek Kumar, Nitin Sharma, Amit Kumar and Rajanish Giri
Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design 317 (2021)
DOI: 10.1007/978-981-15-8936-2_13
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Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Neetu Jabalia, Atul Kumar, Vinit Kumar and Reshma Rani
Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design 245 (2021)
DOI: 10.1007/978-981-15-8936-2_10
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Intracellular Delivery II

Deniz Meneksedag-Erol, Chongbo Sun, Tian Tang and Hasan Uludag
Fundamental Biomedical Technologies, Intracellular Delivery II 7 277 (2014)
DOI: 10.1007/978-94-017-8896-0_15
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Design of novel cell penetrating peptides for the delivery of trehalose into mammalian cells

Yuping Wei, Chunlong Li, Liang Zhang and Xia Xu
Biochimica et Biophysica Acta (BBA) - Biomembranes 1838 (7) 1911 (2014)
DOI: 10.1016/j.bbamem.2014.02.011
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A Molecular Dynamics Simulation Study of Hydroxyls in Dioctahedral Phyllosilicates

Sangbo Son and Kideok D. Kwon
Journal of the mineralogical society of korea 29 (4) 209 (2016)
DOI: 10.9727/jmsk.2016.29.4.209
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Brain grants permission of access to Zika virus but denies entry to drugs: a molecular modeling perspective to infiltrate the boundary

Nikita Devnarain, Pritika Ramharack and Mahmoud E. Soliman
RSC Adv. 7 (75) 47416 (2017)
DOI: 10.1039/C7RA05918C
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Evolution of the Computational Pharmaceutics Approaches in the Modeling and Prediction of Drug Payload in Lipid and Polymeric Nanocarriers

Shaymaa A. Abd-algaleel, Hend M. Abdel-Bar, Abdelkader A. Metwally and Rania M. Hathout
Pharmaceuticals 14 (7) 645 (2021)
DOI: 10.3390/ph14070645
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Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

David Dubbeldam, Krista S. Walton, Thijs J. H. Vlugt and Sofia Calero
Advanced Theory and Simulations 2 (11) 1900135 (2019)
DOI: 10.1002/adts.201900135
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Advances in modelling switchable mechanically interlocked molecular architectures

Gloria Bazargan and Karl Sohlberg
International Reviews in Physical Chemistry 37 (1) 1 (2018)
DOI: 10.1080/0144235X.2018.1419042
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Xanthine oxidoreductase inhibition – A review of computational aspect

Chao Dong, Milka Montes and Wael M. Al-Sawai
Journal of Theoretical and Computational Chemistry 19 (04) 2040008 (2020)
DOI: 10.1142/S0219633620400088
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The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)

Jiangfeng Du, Yaping Qin, Yahong Wu, et al.
Cell Communication and Signaling 16 (1) (2018)
DOI: 10.1186/s12964-018-0239-9
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Lattice elasticity, waves and temperature from an interaction potential

R O Ocaya
European Journal of Physics 42 (4) 045003 (2021)
DOI: 10.1088/1361-6404/abf05b
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Benchmark assessment of molecular geometries and energies from small molecule force fields

Victoria T. Lim, David F. Hahn, Gary Tresadern, Christopher I. Bayly and David L. Mobley
F1000Research 9 1390 (2020)
DOI: 10.12688/f1000research.27141.1
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Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements

G. Noguere, J. P. Scotta, S. Xu, E. Farhi, J. Ollivier, Y. Calzavarra, S. Rols, M. Koza and J. I. Marquez Damian
The Journal of Chemical Physics 155 (2) 024502 (2021)
DOI: 10.1063/5.0055779
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A Review of Multiscale Computational Methods in Polymeric Materials

Ali Gooneie, Stephan Schuschnigg and Clemens Holzer
Polymers 9 (12) 16 (2017)
DOI: 10.3390/polym9010016
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Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Hao Wang and Weitao Yang
The Journal of Chemical Physics 144 (22) 224107 (2016)
DOI: 10.1063/1.4953558
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Trends in therapeutic antibody affinity maturation: From in-vitro towards next-generation sequencing approaches

Maryam Tabasinezhad, Yeganeh Talebkhan, Wolfgang Wenzel, et al.
Immunology Letters 212 106 (2019)
DOI: 10.1016/j.imlet.2019.06.009
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Encyclopedia of Bioinformatics and Computational Biology

Marco Wiltgen
Encyclopedia of Bioinformatics and Computational Biology 38 (2019)
DOI: 10.1016/B978-0-12-809633-8.20484-6
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Molecular dynamics-driven drug discovery: leaping forward with confidence

Aravindhan Ganesan, Michelle L. Coote and Khaled Barakat
Drug Discovery Today 22 (2) 249 (2017)
DOI: 10.1016/j.drudis.2016.11.001
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Mechanistic insights into the role of glycosaminoglycans in delivery of polymeric nucleic acid nanoparticles by molecular dynamics simulations

Deniz Meneksedag-Erol, Tian Tang and Hasan Uludağ
Biomaterials 156 107 (2018)
DOI: 10.1016/j.biomaterials.2017.11.037
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CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules

Seonghoon Kim, Jumin Lee, Sunhwan Jo, et al.
Journal of Computational Chemistry 38 (21) 1879 (2017)
DOI: 10.1002/jcc.24829
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Advances in Protein Chemistry and Structural Biology

Fernando D. Prieto-Martínez and José L. Medina-Franco
Advances in Protein Chemistry and Structural Biology 122 127 (2020)
DOI: 10.1016/bs.apcsb.2020.06.002
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An Evaluation of the Potential of NMR Spectroscopy and Computational Modelling Methods to Inform Biopharmaceutical Formulations

Akash Pandya, Mark Howard, Mire Zloh and Paul Dalby
Pharmaceutics 10 (4) 165 (2018)
DOI: 10.3390/pharmaceutics10040165
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Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

Laureano E. Carpio, Yolanda Sanz, Rafael Gozalbes and Stephen J. Barigye
Molecular Diversity 25 (3) 1425 (2021)
DOI: 10.1007/s11030-021-10277-5
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Rising Up: Hierarchical Metal–Organic Frameworks in Experiments and Simulations

Yi Luo, Momin Ahmad, Alexander Schug and Manuel Tsotsalas
Advanced Materials 31 (26) 1901744 (2019)
DOI: 10.1002/adma.201901744
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Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Weiwei Zhang and Adri C. T. van Duin
The Journal of Physical Chemistry B 122 (14) 4083 (2018)
DOI: 10.1021/acs.jpcb.8b01127
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Determination of confined fluid phase behavior using extended Peng-Robinson equation of state

Gang Yang, Zhaoqi Fan and Xiaoli Li
Chemical Engineering Journal 378 122032 (2019)
DOI: 10.1016/j.cej.2019.122032
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Efficient methods of X-ray diffraction pattern inversion

Ian Gregory Shuttleworth
Results in Physics 15 102605 (2019)
DOI: 10.1016/j.rinp.2019.102605
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Computational Modelling of Nanoparticles

Dean Sayle
Frontiers of Nanoscience, Computational Modelling of Nanoparticles 12 129 (2018)
DOI: 10.1016/B978-0-08-102232-0.00003-8
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Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture

Kolawole Sonibare, Lasantha Rathnayaka and Liqun Zhang
Construction and Building Materials 236 117577 (2020)
DOI: 10.1016/j.conbuildmat.2019.117577
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Atomic Force Microscopy

Fidan Sumbul and Felix Rico
Methods in Molecular Biology, Atomic Force Microscopy 1886 163 (2019)
DOI: 10.1007/978-1-4939-8894-5_9
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Cyanine dyes derived inhibition of insulin fibrillization

Kateryna Vus, Mykhailo Girych, Valeriya Trusova, et al.
Journal of Molecular Liquids 276 541 (2019)
DOI: 10.1016/j.molliq.2018.11.149
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Application of the polarized structure-specific backbone charge scheme on the folding of Beta3s

Dawei Zhang and Yew Mun Yip
Chemical Physics Letters 781 138981 (2021)
DOI: 10.1016/j.cplett.2021.138981
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A Classical Molecular Dynamics Study of the Mg²⁺ Coordination in Todorokite

Juhyeok Kim, Jin-Yong Lee and Kideok D. Kwon
Journal of the mineralogical society of korea 32 (3) 151 (2019)
DOI: 10.9727/jmsk.2019.32.3.151
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Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors

Vikram Sundar, David Gelbwaser-Klimovsky and Alán Aspuru-Guzik
The Journal of Physical Chemistry Letters 9 (7) 1721 (2018)
DOI: 10.1021/acs.jpclett.7b03254
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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor

Jerome G. P. Wicker and Richard I. Cooper
Journal of Chemical Information and Modeling 56 (12) 2347 (2016)
DOI: 10.1021/acs.jcim.6b00565
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In Silico Drug Design

Fernando D. Prieto-Martínez, Edgar López-López, K. Eurídice Juárez-Mercado and José L. Medina-Franco
In Silico Drug Design 19 (2019)
DOI: 10.1016/B978-0-12-816125-8.00002-X
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Modeling and Simulations of Polymers: A Roadmap

Thomas E. Gartner and Arthi Jayaraman
Macromolecules 52 (3) 755 (2019)
DOI: 10.1021/acs.macromol.8b01836
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A Simple Representation of Three-Dimensional Molecular Structure

Seth D. Axen, Xi-Ping Huang, Elena L. Cáceres, Leo Gendelev, Bryan L. Roth and Michael J. Keiser
Journal of Medicinal Chemistry 60 (17) 7393 (2017)
DOI: 10.1021/acs.jmedchem.7b00696
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Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble

Ivan Scivetti, Kakali Sen, Alin M. Elena and Ilian Todorov
The Journal of Physical Chemistry A 124 (37) 7585 (2020)
DOI: 10.1021/acs.jpca.0c05461
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Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches

Paola Ruiz Puentes, María C. Henao, Carlos E. Torres, et al.
Antibiotics 9 (12) 854 (2020)
DOI: 10.3390/antibiotics9120854
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Interplay between synthetic conditions and micromorphology in poly(3,4-ethylenedioxythiophene):tosylate (PEDOT:Tos): an atomistic investigation

A. Cappai, A. Antidormi, A. Bosin, et al.
Physical Chemistry Chemical Physics 21 (16) 8580 (2019)
DOI: 10.1039/C9CP00970A
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MOF-Based Membranes for Gas Separations

Qihui Qian, Patrick A. Asinger, Moon Joo Lee, Gang Han, Katherine Mizrahi Rodriguez, Sharon Lin, Francesco M. Benedetti, Albert X. Wu, Won Seok Chi and Zachary P. Smith
Chemical Reviews 120 (16) 8161 (2020)
DOI: 10.1021/acs.chemrev.0c00119
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An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

Harsh Barua, Anilkumar Gunnam, Balvant Yadav, Ashwini Nangia and Nalini R. Shastri
CrystEngComm 21 (47) 7233 (2019)
DOI: 10.1039/C9CE01436E
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A computational and experimental approach to develop minocycline-imprinted hydrogels and determination of their drug delivery performances

Büsra Eroglu, Dilek Dalgakiran, Tugce Inan, Ozge Kurkcuoglu and F. Seniha Güner
Journal of Polymer Research 25 (12) (2018)
DOI: 10.1007/s10965-018-1647-7
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Interaction study between M-Phenylenediamine, Trimesoyl Chloride and Nylon 66 using Molecular Dynamic Simulation

W Z A W Jusoh, S A Rahman, A L Ahmad and N M Mokhtar
IOP Conference Series: Materials Science and Engineering 702 (1) 012030 (2019)
DOI: 10.1088/1757-899X/702/1/012030
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Peptide science: A “rule model” for new generations of peptidomimetics

Hannah R. Reese, Calvin C. Shanahan, Caroline Proulx and Stefano Menegatti
Acta Biomaterialia 102 35 (2020)
DOI: 10.1016/j.actbio.2019.10.045
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Principal mode of Syndecan‐4 mechanotransduction for the endothelial glycocalyx is a scissor‐like dimer motion

Xi Zhuo Jiang, Kai H. Luo and Yiannis Ventikos
Acta Physiologica 228 (3) (2020)
DOI: 10.1111/apha.13376
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A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation

Y. Foucaud, M. Badawi, L. Filippov, I. Filippova and S. Lebègue
Minerals Engineering 143 106020 (2019)
DOI: 10.1016/j.mineng.2019.106020
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Investigation of tetracosane thermal transport in presence of graphene and carbon nanotube fillers––A molecular dynamics study

Hossein Tafrishi, Sadegh Sadeghzadeh, Rouhollah Ahmadi, et al.
Journal of Energy Storage 29 101321 (2020)
DOI: 10.1016/j.est.2020.101321
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Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

Néstor F. Aguirre, Amanda Morgenstern, M. J. Cawkwell, Enrique R. Batista and Ping Yang
Journal of Chemical Theory and Computation 16 (3) 1469 (2020)
DOI: 10.1021/acs.jctc.9b00880
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Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics

Jurgen Lange Bregado, Frederico Wanderley Tavares, Argimiro Resende Secchi and Iuri Soter Viana Segtovich
Macromolecular Theory and Simulations 29 (4) 2000007 (2020)
DOI: 10.1002/mats.202000007
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SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

Martin Amezcua, Léa El Khoury and David L. Mobley
Journal of Computer-Aided Molecular Design 35 (1) 1 (2021)
DOI: 10.1007/s10822-020-00363-5
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A critical study of the parameters governing molecular dynamics simulations of nanostructured materials

A.R. Alian and S.A. Meguid
Computational Materials Science 153 183 (2018)
DOI: 10.1016/j.commatsci.2018.06.028
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QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

Prasanth B. Ganta, Oliver Kühn and Ashour A. Ahmed
Frontiers in Forests and Global Change 3 (2020)
DOI: 10.3389/ffgc.2020.00071
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Geo-Measures: A PyMOL plugin for protein structure ensembles analysis

Luciano Porto Kagami, Gustavo Machado das Neves, Luís Fernando Saraiva Macedo Timmers, Rafael Andrade Caceres and Vera Lucia Eifler-Lima
Computational Biology and Chemistry 87 107322 (2020)
DOI: 10.1016/j.compbiolchem.2020.107322
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The Design & Development of Novel Drugs and Vaccines

Hemant Arya and Tarun Kumar Bhatt
The Design & Development of Novel Drugs and Vaccines 65 (2021)
DOI: 10.1016/B978-0-12-821471-8.00005-2
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Homology Molecular Modeling - Perspectives and Applications

Jacob A. Bauer and Vladena Bauerová-Hlinková
Homology Molecular Modeling - Perspectives and Applications (2021)
DOI: 10.5772/intechopen.94139
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Perspective on the Future Approaches to Predict Retention in Liquid Chromatography

Fabrice Gritti
Analytical Chemistry 93 (14) 5653 (2021)
DOI: 10.1021/acs.analchem.0c05078
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Davis Computational Spectroscopy Workflow—From Structure to Spectra

L. S. R. Cavalcante, Luke L. Daemen, Nir Goldman and Adam J. Moulé
Journal of Chemical Information and Modeling 61 (9) 4486 (2021)
DOI: 10.1021/acs.jcim.1c00688
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Machine Learning Force Fields

Oliver T. Unke, Stefan Chmiela, Huziel E. Sauceda, Michael Gastegger, Igor Poltavsky, Kristof T. Schütt, Alexandre Tkatchenko and Klaus-Robert Müller
Chemical Reviews 121 (16) 10142 (2021)
DOI: 10.1021/acs.chemrev.0c01111
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Molecular mechanics approaches for rational drug design: forcefields and solvation models

Boris D. Bekono, Alfred N. Sona, Donatus B. Eni, Luc C. O. Owono, Eugène Megnassan and Fidele Ntie-Kang
Physical Sciences Reviews (2021)
DOI: 10.1515/psr-2019-0128
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Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics

Ashish K. Srivastava, Vimal K. Pathak, Ramanpreet Singh and Mithilesh K. Dikshit
Materials Today: Proceedings 44 4521 (2021)
DOI: 10.1016/j.matpr.2020.10.803
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Kinetic model of polyunsaturated fatty acids oxidation in micelles

E.M. Pliss, M.E. Soloviev, D.V. Loshadkin, S.V. Molodochkina and O.T. Kasaikina
Chemistry and Physics of Lipids 237 105089 (2021)
DOI: 10.1016/j.chemphyslip.2021.105089
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Functional Properties of Advanced Engineering Materials and Biomolecules

Carlton Anthony Taft, Jose Gabriel Solano Canchaya, Jose Divino dos Santos and Junio Cesar Francisco Silva
Engineering Materials, Functional Properties of Advanced Engineering Materials and Biomolecules 27 (2021)
DOI: 10.1007/978-3-030-62226-8_2
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Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids

Michael T. Ruggiero
Journal of Infrared, Millimeter, and Terahertz Waves 41 (5) 491 (2020)
DOI: 10.1007/s10762-019-00648-3
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From System Modeling to System Analysis: The Impact of Resolution Level and Resolution Distribution in the Computer-Aided Investigation of Biomolecules

Marco Giulini, Marta Rigoli, Giovanni Mattiotti, et al.
Frontiers in Molecular Biosciences 8 (2021)
DOI: 10.3389/fmolb.2021.676976
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Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume

Feng Huo, Jian Ding, Jiahuan Tong and Hongyan He
Molecular Simulation 1 (2021)
DOI: 10.1080/08927022.2021.1979539
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Investigating the effects of adding hybrid nanoparticles, graphene and boron nitride nanosheets, to octadecane on its thermal properties

Hossein Tafrishi, Sadegh Sadeghzadeh, Fatemeh Molaei and Hossein Siavoshi
RSC Advances 10 (25) 14785 (2020)
DOI: 10.1039/D0RA01847C
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Normal Mode Analysis as a Routine Part of a Structural Investigation

Jacob A. Bauer, Jelena Pavlović and Vladena Bauerová-Hlinková
Molecules 24 (18) 3293 (2019)
DOI: 10.3390/molecules24183293
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Seth D. Axen, Xi-Ping Huang, Elena L. Cáceres, Leo Gendelev, Bryan L. Roth and Michael J. Keiser
(2017)
DOI: 10.1101/136705
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Density functional modeling and total scattering analysis of the atomic structure of a quaternary CaO−MgO−Al2O3−SiO2 (CMAS) glass: Uncovering the local environment of calcium and magnesium

Kai Gong, V. Ongun Özçelik, Kengran Yang and Claire E. White
Physical Review Materials 5 (1) (2021)
DOI: 10.1103/PhysRevMaterials.5.015603
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Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

Alechania Misturini, Germano Heinzelmann, Renato L. T. Parreira, Eduardo F. Molina and Giovanni F. Caramori
New Journal of Chemistry 45 (42) 19831 (2021)
DOI: 10.1039/D1NJ01145F
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Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering

Caitlyn M. Wolf, Lorenzo Guio, Sage Scheiwiller, Viktoria Pakhnyuk, Christine Luscombe and Lilo D. Pozzo
ACS Polymers Au 1 (3) 134 (2021)
DOI: 10.1021/acspolymersau.1c00027
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Phylogenetic and Ancestral Sequence Reconstruction of SARS-CoV-2 Reveals Latent Capacity to Bind Human ACE2 Receptor

Erin Brintnell, Mehul Gupta and Dave W. Anderson
Journal of Molecular Evolution 89 (9-10) 656 (2021)
DOI: 10.1007/s00239-021-10034-0
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Classical molecular dynamics on graphics processing unit architectures

Ádám Jász, Ádám Rák, István Ladjánszki and György Cserey
WIREs Computational Molecular Science 10 (2) (2020)
DOI: 10.1002/wcms.1444
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Determining the unbinding events and conserved motions associated with the pyrazinamide release due to resistance mutations of Mycobacterium tuberculosis pyrazinamidase

Olivier Sheik Amamuddy, Thommas Mutemi Musyoka, Rita Afriyie Boateng, Sophakama Zabo and Özlem Tastan Bishop
Computational and Structural Biotechnology Journal 18 1103 (2020)
DOI: 10.1016/j.csbj.2020.05.009
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Quantifying the Local Structure of Nanocrystals, Glasses, and Interfaces Using TEM-Based Diffraction

Karen M. Ehrhardt, Rebecca C. Radomsky and Scott C. Warren
Chemistry of Materials 33 (23) 8990 (2021)
DOI: 10.1021/acs.chemmater.1c03017
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The Impact of the Surface Modification on Tin-Doped Indium Oxide Nanocomposite Properties

Arash Fattahi, Peyman Koohsari, Muhammad Shadman Lakmehsari and Khashayar Ghandi
Nanomaterials 12 (1) 155 (2022)
DOI: 10.3390/nano12010155
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An Overview of Molecular Dynamics Simulation for Food Products and Processes

Andrea Smith, Xin Dong and Vijaya Raghavan
Processes 10 (1) 119 (2022)
DOI: 10.3390/pr10010119
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A Novel Notion of Local and Nonlocal Deformation-Gamuts to Model Elastoplastic Deformation

Shivang Desai
Journal of Peridynamics and Nonlocal Modeling (2022)
DOI: 10.1007/s42102-021-00076-9
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Article cité :

Force fields and molecular dynamics simulations

Citations de cet article :

Monoclonal Antibodies

Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Innovations and Implementations of Computer Aided Drug Discovery Strategies in Rational Drug Design

Intracellular Delivery II

Design of novel cell penetrating peptides for the delivery of trehalose into mammalian cells

A Molecular Dynamics Simulation Study of Hydroxyls in Dioctahedral Phyllosilicates

Brain grants permission of access to Zika virus but denies entry to drugs: a molecular modeling perspective to infiltrate the boundary

Evolution of the Computational Pharmaceutics Approaches in the Modeling and Prediction of Drug Payload in Lipid and Polymeric Nanocarriers

Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials

Advances in modelling switchable mechanically interlocked molecular architectures

Xanthine oxidoreductase inhibition – A review of computational aspect

The design of high affinity human PD-1 mutants by using molecular dynamics simulations (MD)

Lattice elasticity, waves and temperature from an interaction potential

Benchmark assessment of molecular geometries and energies from small molecule force fields

Temperature-dependent dynamic structure factors for liquid water inferred from inelastic neutron scattering measurements

A Review of Multiscale Computational Methods in Polymeric Materials

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Trends in therapeutic antibody affinity maturation: From in-vitro towards next-generation sequencing approaches

Encyclopedia of Bioinformatics and Computational Biology

Molecular dynamics-driven drug discovery: leaping forward with confidence

Mechanistic insights into the role of glycosaminoglycans in delivery of polymeric nucleic acid nanoparticles by molecular dynamics simulations

CHARMM-GUI ligand reader and modeler for CHARMM force field generation of small molecules

Advances in Protein Chemistry and Structural Biology

An Evaluation of the Potential of NMR Spectroscopy and Computational Modelling Methods to Inform Biopharmaceutical Formulations

Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

Rising Up: Hierarchical Metal–Organic Frameworks in Experiments and Simulations

Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase

Determination of confined fluid phase behavior using extended Peng-Robinson equation of state

Efficient methods of X-ray diffraction pattern inversion

Computational Modelling of Nanoparticles

Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture

Atomic Force Microscopy

Cyanine dyes derived inhibition of insulin fibrillization

Application of the polarized structure-specific backbone charge scheme on the folding of Beta3s

A Classical Molecular Dynamics Study of the Mg2+ Coordination in Todorokite

Reproducing Quantum Probability Distributions at the Speed of Classical Dynamics: A New Approach for Developing Force-Field Functors

Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor

In Silico Drug Design

Modeling and Simulations of Polymers: A Roadmap

A Simple Representation of Three-Dimensional Molecular Structure

Reactive Molecular Dynamics at Constant Pressure via Nonreactive Force Fields: Extending the Empirical Valence Bond Method to the Isothermal-Isobaric Ensemble

Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches

Interplay between synthetic conditions and micromorphology in poly(3,4-ethylenedioxythiophene):tosylate (PEDOT:Tos): an atomistic investigation

MOF-Based Membranes for Gas Separations

An ab initio molecular dynamics method for cocrystal prediction: validation of the approach

A computational and experimental approach to develop minocycline-imprinted hydrogels and determination of their drug delivery performances

Interaction study between M-Phenylenediamine, Trimesoyl Chloride and Nylon 66 using Molecular Dynamic Simulation

Peptide science: A “rule model” for new generations of peptidomimetics

Principal mode of Syndecan‐4 mechanotransduction for the endothelial glycocalyx is a scissor‐like dimer motion

A review of atomistic simulation methods for surface physical-chemistry phenomena applied to froth flotation

Investigation of tetracosane thermal transport in presence of graphene and carbon nanotube fillers––A molecular dynamics study

Development of Density Functional Tight-Binding Parameters Using Relative Energy Fitting and Particle Swarm Optimization

Thermophysical Properties of Amorphous‐Paracrystalline Celluloses by Molecular Dynamics

SAMPL7 Host–Guest Challenge Overview: assessing the reliability of polarizable and non-polarizable methods for binding free energy calculations

A critical study of the parameters governing molecular dynamics simulations of nanostructured materials

QM/MM Molecular Dynamics Investigation of the Binding of Organic Phosphates to the 100 Diaspore Surface

Geo-Measures: A PyMOL plugin for protein structure ensembles analysis

The Design & Development of Novel Drugs and Vaccines

Homology Molecular Modeling - Perspectives and Applications

Perspective on the Future Approaches to Predict Retention in Liquid Chromatography

Davis Computational Spectroscopy Workflow—From Structure to Spectra

Machine Learning Force Fields

Molecular mechanics approaches for rational drug design: forcefields and solvation models

Stress-strain behaviour of graphene reinforced aluminum nanocomposite under compressive loading using molecular dynamics

Kinetic model of polyunsaturated fatty acids oxidation in micelles

Functional Properties of Advanced Engineering Materials and Biomolecules

Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids

From System Modeling to System Analysis: The Impact of Resolution Level and Resolution Distribution in the Computer-Aided Investigation of Biomolecules

Ionic liquid-air interface probed by sum frequency generation spectroscopy and molecular dynamics simulation: influence of alkyl chain length and anion volume

Investigating the effects of adding hybrid nanoparticles, graphene and boron nitride nanosheets, to octadecane on its thermal properties

Normal Mode Analysis as a Routine Part of a Structural Investigation

Density functional modeling and total scattering analysis of the atomic structure of a quaternary CaO−MgO−Al2O3−SiO2 (CMAS) glass: Uncovering the local environment of calcium and magnesium

Probing the potential of ureasil-poly(ethylene oxide) as a glyphosate scavenger in aqueous milieu: force-field parameterization and MD simulations

Strategies for the Development of Conjugated Polymer Molecular Dynamics Force Fields Validated with Neutron and X-ray Scattering

Phylogenetic and Ancestral Sequence Reconstruction of SARS-CoV-2 Reveals Latent Capacity to Bind Human ACE2 Receptor

A Classical Molecular Dynamics Study of the Mg²⁺ Coordination in Todorokite