Ecoles Thématiques de la Société Française de la Neutronique

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760 (2024)
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Automatic characterization of drug/amino acid interactions by energy decomposition analysis

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Theoretical Chemistry Accounts 142 (6) (2023)
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Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

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Physical Chemistry Chemical Physics 25 (18) 12607 (2023)
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Characterizing the Impact of Mg-Doped Li Metal Anode and Excess Electrons on High Concentration Electrolyte Interfacial Stability: A Theoretical Study

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ACS Applied Energy Materials 6 (6) 3291 (2023)
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Thermal Conductivities of Uniform and Random Sulfur Crosslinking in Polybutadiene by Molecular Dynamic Simulation

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Polymers 15 (9) 2058 (2023)
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Molecular Dynamics Simulation of the Effective Parameters on the Atomic Behavior and Combustion Performance of Coated Aluminum Hydride Nanoparticles

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Materials Today Communications 106586 (2023)
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A review of the mechanical, thermal and tribological properties of graphene reinforced polymer nanocomposites: a molecular dynamics simulations methods

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Polymer Bulletin 80 (3) 2299 (2023)
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Molecular mechanics approaches for rational drug design: forcefields and solvation models

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Physical Sciences Reviews 8 (3) 457 (2023)
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Polarization Controlled Assembly of Ultrathin Thiorphan Nanostructures on ZnO Surface Facets

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Langmuir 39 (5) 1764 (2023)
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Computational Approaches for Organic Semiconductors: From Chemical and Physical Understanding to Predicting New Materials

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Chemical Reviews 123 (12) 7498 (2023)
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Revealing Structural and Physical Properties of Polylactide: What Simulation Can Do beyond the Experimental Methods

D. V. Guseva, M. K. Glagolev, A. A. Lazutin and V. V. Vasilevskaya
Polymer Reviews 1 (2023)
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Establishing Physical and Chemical Mechanisms of Polymerization and Pyrolysis of Phenolic Resins for Carbon-Carbon Composites

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Carbon Trends 12 100290 (2023)
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Molecular Simulation Techniques as Applied to Silica and Carbon-Based Adsorbents for Carbon Capture

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Energies 16 (13) 5013 (2023)
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Debangan Mandal, Kumar A. Shukla and Aditya Ghosh
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Effect of High-Temperature Paraffin Impregnation on the Properties of the Amorphous Cellulose Region Based on Molecular Dynamics Simulation

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Forests 14 (6) 1068 (2023)
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Investigation of the dynamic interaction between dopants and oxygen vacancies in amorphous Nb2O5: Simulation and experimental study

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Materials Science and Engineering: B 298 116891 (2023)
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Fast and accurate calculation on CO2/CH4 competitive adsorption in shale nanopores: From molecular kinetic theory to machine learning model

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Chemical Engineering Journal 474 145562 (2023)
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Heat flux for semilocal machine-learning potentials

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Physical Review B 108 (10) (2023)
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Drug Target Selection and Validation

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Computer-Aided Drug Discovery and Design, Drug Target Selection and Validation 1 1 (2022)
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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)
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Coupling density functional based tight binding with class 1 force fields in a hybrid QM/MM scheme

Maysa Yusef Buey, Tzonka Mineva and Mathias Rapacioli
Theoretical Chemistry Accounts 141 (3) (2022)
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Computer Simulations of Aggregation of Proteins and Peptides

Rodrigo A. Moreira, Joseph L. Baker, Horacio V. Guzman and Adolfo B. Poma
Methods in Molecular Biology, Computer Simulations of Aggregation of Proteins and Peptides 2340 357 (2022)
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Data Mining Techniques for the Life Sciences

Jacob A. Bauer and Vladena Bauerová-Hlinková
Methods in Molecular Biology, Data Mining Techniques for the Life Sciences 2449 213 (2022)
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Transfer learning using attentions across atomic systems with graph neural networks (TAAG)

Adeesh Kolluru, Nima Shoghi, Muhammed Shuaibi, Siddharth Goyal, Abhishek Das, C. Lawrence Zitnick and Zachary Ulissi
The Journal of Chemical Physics 156 (18) (2022)
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Advances in Molecular Modeling of Ion-Protein Interaction Systems Towards Accurate Electrostatics: Methods and Applications

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Journal of Computational Biophysics and Chemistry 21 (04) 473 (2022)
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Molecular dynamics simulations of phase change materials for thermal energy storage: a review

Hossein Tafrishi, Sadegh Sadeghzadeh and Rouhollah Ahmadi
RSC Advances 12 (23) 14776 (2022)
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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)
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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 48 (10) 844 (2022)
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Mohammed Othman Aljahdali, Mohammad Habibur Rahman Molla and Foysal Ahammad
Antiviral Drugs - Intervention Strategies (2022)
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Molecular Dynamics Simulation of the Crystallization Behavior of Octadecane on a Homogeneous Nucleus

Stefanie Tafelmeier and Stefan Hiebler
Crystals 12 (7) 987 (2022)
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Design and Development of Novel Nutraceuticals: Current Trends and Methodologies

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Nutraceuticals 2 (2) 71 (2022)
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Quality of uncertainty estimates from neural network potential ensembles

Leonid Kahle and Federico Zipoli
Physical Review E 105 (1) (2022)
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Mohammad Sufian Badar, Shazmeen Shamsi, Jawed Ahmed and Md. Afshar Alam
Integrated Science, Transdisciplinarity 5 131 (2022)
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The Role of Energy Scales for the Structure of Ionic Liquids at Electrified Interfaces: A Theory-Based Approach

Max Schammer, Arnulf Latz and Birger Horstmann
The Journal of Physical Chemistry B 126 (14) 2761 (2022)
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Translocating Peptides of Biomedical Interest Obtained from the Spike (S) Glycoprotein of the SARS-CoV-2

Maria C. Henao, Camila Ocasion, Paola Ruiz Puentes, et al.
Membranes 12 (6) 600 (2022)
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Prediction of surface excess adsorption and retention factors in reversed-phase liquid chromatography from molecular dynamics simulations

Fabrice Gritti, Nicole Trebel, Alexandra Höltzel and Ulrich Tallarek
Journal of Chromatography A 1685 463627 (2022)
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Information-theoretical measures identify accurate low-resolution representations of protein configurational space

Margherita Mele, Roberto Covino and Raffaello Potestio
Soft Matter 18 (37) 7064 (2022)
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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 4 (2) 215 (2022)
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Competitive adsorption of water and collector molecules on sulfide mineral surfaces

Yingchao Liu, Yuqiong Li and Jianhua Chen
Chemical Physics 563 111681 (2022)
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Numerical Study of the Passage of Natural Gas Components through C60 Fullerite in the Low-Temperature Phase

Vladislav I. Borodin, Alexey M. Bubenchikov, Mikhail A. Bubenchikov, Vyacheslav A. Ovchinnikov and Anna S. Chelnokova
Crystals 12 (11) 1653 (2022)
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Computer Simulations of Aggregation of Proteins and Peptides

Nguyen Truong Co, Mai Suan Li and Pawel Krupa
Methods in Molecular Biology, Computer Simulations of Aggregation of Proteins and Peptides 2340 51 (2022)
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Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field

Lorenzo D’Amore, David F. Hahn, David L. Dotson, et al.
Journal of Chemical Information and Modeling 62 (23) 6094 (2022)
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Temperature guided behavioral transitions in confined helium: Gas-wall interaction effects on dynamics and transport in the cryogenic limit

Swati Swagatika Mishra and Sudeep Bhattacharjee
Chemical Thermodynamics and Thermal Analysis 7 100073 (2022)
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Hoogsteen triplexes stabilized through ethynyl-linked pyrene-indole synthesized by high-temperature Sonogashira coupling

Imrich Géci, Maha I. Fatthalla, Maike Heintz, Per T. Jørgensen and Erik B. Pedersen
Organic & Biomolecular Chemistry 20 (45) 8873 (2022)
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Indirect Measurement Methods for Quality and Process Control in Nanomanufacturing

Zhaoyan Fan, Xiaochen Hu and Robert X. Gao
Nanomanufacturing and Metrology 5 (3) 209 (2022)
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Brigitta Bachmair, Madlen Maria Reiner, Maximilian Xaver Tiefenbacher and Philipp Marquetand
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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)
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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)
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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)
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Density functional modeling and total scattering analysis of the atomic structure of a quaternaryCaO−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)
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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, et al.
ACS Polymers Au 1 (3) 134 (2021)
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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)
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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)
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Monoclonal Antibodies

Tania M. Manieri, Carolina G. Magalhaes, Daniela Y. Takata, João V. Batalha-Carvalho and Ana M. Moro
Monoclonal Antibodies (2021)
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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)
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Computational Analysis of Water/Cu Nano Fluid Dynamic Viscosity using Molecular Dynamic Simulations

Abdusalam Imhmed K. Al Khwaji, Ali El Shrif, Ali ElShrif and Zulkifly Mohd A
مجلة الجامعة الأسمرية: العلوم التطبيقية 6 (5) (2021)
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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)
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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)
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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)
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Homology Molecular Modeling - Perspectives and Applications

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Homology Molecular Modeling - Perspectives and Applications (2021)
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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)
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Lattice elasticity, waves and temperature from an interaction potential

R O Ocaya
European Journal of Physics 42 (4) 045003 (2021)
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Machine Learning Force Fields

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Chemical Reviews 121 (16) 10142 (2021)
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Computational strategies for the discovery of biological functions of health foods, nutraceuticals and cosmeceuticals: a review

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Molecular Diversity 25 (3) 1425 (2021)
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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)
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Davis Computational Spectroscopy Workflow—From Structure to Spectra

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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) (2021)
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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

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Frontiers in Molecular Biosciences 8 (2021)
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Perspective on the Future Approaches to Predict Retention in Liquid Chromatography

Fabrice Gritti
Analytical Chemistry 93 (14) 5653 (2021)
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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)
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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)
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Experimental and theoretical characterization of the interfacial adhesion of 2D heterogeneous materials: A review

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Journal of Micromechanics and Molecular Physics 06 (03) 31 (2021)
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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)
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MOF-Based Membranes for Gas Separations

Qihui Qian, Patrick A. Asinger, Moon Joo Lee, et al.
Chemical Reviews 120 (16) 8161 (2020)
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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)
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Design, Screening, and Testing of Non-Rational Peptide Libraries with Antimicrobial Activity: In Silico and Experimental Approaches

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Antibiotics 9 (12) 854 (2020)
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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)
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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)
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Investigating the effects of adding hybrid nanoparticles, graphene and boron nitride nanosheets, to octadecane on its thermal properties

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RSC Advances 10 (25) 14785 (2020)
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Geo-Measures: A PyMOL plugin for protein structure ensembles analysis

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Computational Biology and Chemistry 87 107322 (2020)
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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)
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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)
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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)
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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)
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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) (2020)
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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)
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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)
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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)
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Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids

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Journal of Infrared, Millimeter, and Terahertz Waves 41 (5) 491 (2020)
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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, Fatemeh Molaei, Farrokh Yousefi and Hamidreza Hassanloo
Journal of Energy Storage 29 101321 (2020)
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Atomic Force Microscopy

Fidan Sumbul and Felix Rico
Methods in Molecular Biology, Atomic Force Microscopy 1886 163 (2019)
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Cyanine dyes derived inhibition of insulin fibrillization

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Journal of Molecular Liquids 276 541 (2019)
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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)
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