Force fields and molecular dynamics simulations
Publié en ligne : 2011-06-09
Article cité par
La fonctionnalité Article cité par… liste les citations d'un article. Ces citations proviennent de la base de données des articles de EDP Sciences, ainsi que des bases de données d'autres éditeurs participant au programme strong>CrossRef Cited-by Linking Program. Vous pouvez définir une alerte courriel pour être prévenu de la parution d'un nouvel article citant " cet article (voir sur la page du résumé de l'article le menu à droite).
Article cité :
Citations de cet article :
Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase
Weiwei Zhang and Adri C. T. van DuinThe Journal of Physical Chemistry B 122 (14) 4083 (2018)
DOI: 10.1021/acs.jpcb.8b01127
Voir cet article
Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor
Jerome G. P. Wicker and Richard I. CooperJournal of Chemical Information and Modeling 56 (12) 2347 (2016)
DOI: 10.1021/acs.jcim.6b00565
Voir cet article
Intracellular Delivery II
Deniz Meneksedag-Erol, Chongbo Sun, Tian Tang and Hasan UludagFundamental Biomedical Technologies, Intracellular Delivery II 7 277 (2014)
DOI: 10.1007/978-94-017-8896-0_15
Voir cet article
A Simple Representation of Three-Dimensional Molecular Structure
Seth D. Axen, Xi-Ping Huang, Elena L. Cáceres, et al.Journal of Medicinal Chemistry 60 (17) 7393 (2017)
DOI: 10.1021/acs.jmedchem.7b00696
Voir cet article
Design of novel cell penetrating peptides for the delivery of trehalose into mammalian cells
Yuping Wei, Chunlong Li, Liang Zhang and Xia XuBiochimica et Biophysica Acta (BBA) - Biomembranes 1838 (7) 1911 (2014)
DOI: 10.1016/j.bbamem.2014.02.011
Voir cet article
A Molecular Dynamics Simulation Study of Hydroxyls in Dioctahedral Phyllosilicates
Sangbo Son and Kideok D. KwonJournal of the mineralogical society of korea 29 (4) 209 (2016)
DOI: 10.9727/jmsk.2016.29.4.209
Voir cet article
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. SolimanRSC Adv. 7 (75) 47416 (2017)
DOI: 10.1039/C7RA05918C
Voir cet article
Design, Parameterization, and Implementation of Atomic Force Fields for Adsorption in Nanoporous Materials
David Dubbeldam, Krista S. Walton, Thijs J. H. Vlugt and Sofia CaleroAdvanced Theory and Simulations 2 (11) 1900135 (2019)
DOI: 10.1002/adts.201900135
Voir cet article
Advances in modelling switchable mechanically interlocked molecular architectures
Gloria Bazargan and Karl SohlbergInternational Reviews in Physical Chemistry 37 (1) 1 (2018)
DOI: 10.1080/0144235X.2018.1419042
Voir cet article
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
Voir cet article
A Review of Multiscale Computational Methods in Polymeric Materials
Ali Gooneie, Stephan Schuschnigg and Clemens HolzerPolymers 9 (12) 16 (2017)
DOI: 10.3390/polym9010016
Voir cet article
Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory
Hao Wang and Weitao YangThe Journal of Chemical Physics 144 (22) 224107 (2016)
DOI: 10.1063/1.4953558
Voir cet article
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
Voir cet article
Encyclopedia of Bioinformatics and Computational Biology
Marco WiltgenEncyclopedia of Bioinformatics and Computational Biology 38 (2019)
DOI: 10.1016/B978-0-12-809633-8.20484-6
Voir cet article
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-GuzikThe Journal of Physical Chemistry Letters 9 (7) 1721 (2018)
DOI: 10.1021/acs.jpclett.7b03254
Voir cet article
Molecular dynamics-driven drug discovery: leaping forward with confidence
Aravindhan Ganesan, Michelle L. Coote and Khaled BarakatDrug Discovery Today 22 (2) 249 (2017)
DOI: 10.1016/j.drudis.2016.11.001
Voir cet article
A critical study of the parameters governing molecular dynamics simulations of nanostructured materials
A.R. Alian and S.A. MeguidComputational Materials Science 153 183 (2018)
DOI: 10.1016/j.commatsci.2018.06.028
Voir cet article
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 UludağBiomaterials 156 107 (2018)
DOI: 10.1016/j.biomaterials.2017.11.037
Voir cet article
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
Voir cet article
An Evaluation of the Potential of NMR Spectroscopy and Computational Modelling Methods to Inform Biopharmaceutical Formulations
Akash Pandya, Mark Howard, Mire Zloh and Paul DalbyPharmaceutics 10 (4) 165 (2018)
DOI: 10.3390/pharmaceutics10040165
Voir cet article
Rising Up: Hierarchical Metal–Organic Frameworks in Experiments and Simulations
Yi Luo, Momin Ahmad, Alexander Schug and Manuel TsotsalasAdvanced Materials 31 (26) 1901744 (2019)
DOI: 10.1002/adma.201901744
Voir cet article
Determination of confined fluid phase behavior using extended Peng-Robinson equation of state
Gang Yang, Zhaoqi Fan and Xiaoli LiChemical Engineering Journal 378 122032 (2019)
DOI: 10.1016/j.cej.2019.122032
Voir cet article
Efficient methods of X-ray diffraction pattern inversion
Ian Gregory ShuttleworthResults in Physics 15 102605 (2019)
DOI: 10.1016/j.rinp.2019.102605
Voir cet article
Computational Modelling of Nanoparticles
Dean SayleFrontiers of Nanoscience, Computational Modelling of Nanoparticles 12 129 (2018)
DOI: 10.1016/B978-0-08-102232-0.00003-8
Voir cet article
Comparison of CHARMM and OPLS-aa forcefield predictions for components in one model asphalt mixture
Kolawole Sonibare, Lasantha Rathnayaka and Liqun ZhangConstruction and Building Materials 236 117577 (2020)
DOI: 10.1016/j.conbuildmat.2019.117577
Voir cet article
Atomic Force Microscopy
Fidan Sumbul and Felix RicoMethods in Molecular Biology, Atomic Force Microscopy 1886 163 (2019)
DOI: 10.1007/978-1-4939-8894-5_9
Voir cet article
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
Voir cet article
A Classical Molecular Dynamics Study of the Mg2+ Coordination in Todorokite
Juhyeok Kim, Jin-Yong Lee and Kideok D. KwonJournal of the mineralogical society of korea 32 (3) 151 (2019)
DOI: 10.9727/jmsk.2019.32.3.151
Voir cet article
Modeling and Simulations of Polymers: A Roadmap
Thomas E. Gartner and Arthi JayaramanMacromolecules 52 (3) 755 (2019)
DOI: 10.1021/acs.macromol.8b01836
Voir cet article
In Silico Drug Design
Fernando D. Prieto-Martínez, Edgar López-López, K. Eurídice Juárez-Mercado and José L. Medina-FrancoIn Silico Drug Design 19 (2019)
DOI: 10.1016/B978-0-12-816125-8.00002-X
Voir cet article
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
Voir cet article
An ab initio molecular dynamics method for cocrystal prediction: validation of the approach
Harsh Barua, Anilkumar Gunnam, Balvant Yadav, Ashwini Nangia and Nalini R. ShastriCrystEngComm 21 (47) 7233 (2019)
DOI: 10.1039/C9CE01436E
Voir cet article
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 GünerJournal of Polymer Research 25 (12) (2018)
DOI: 10.1007/s10965-018-1647-7
Voir cet article
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 MokhtarIOP Conference Series: Materials Science and Engineering 702 012030 (2019)
DOI: 10.1088/1757-899X/702/1/012030
Voir cet article
Peptide science: A “rule model” for new generations of peptidomimetics
Hannah R. Reese, Calvin C. Shanahan, Caroline Proulx and Stefano MenegattiActa Biomaterialia 102 35 (2020)
DOI: 10.1016/j.actbio.2019.10.045
Voir cet article
Classical molecular dynamics on graphics processing unit architectures
Ádám Jász, Ádám Rák, István Ladjánszki and György CsereyWIREs Computational Molecular Science 10 (2) (2020)
DOI: 10.1002/wcms.1444
Voir cet article
Invited Review: Modern Methods for Accurately Simulating the Terahertz Spectra of Solids
Michael T. RuggieroJournal of Infrared, Millimeter, and Terahertz Waves (2020)
DOI: 10.1007/s10762-019-00648-3
Voir cet article
Principal mode of Syndecan‐4 mechanotransduction for the endothelial glycocalyx is a scissor‐like dimer motion
Xi Zhuo Jiang, Kai H. Luo and Yiannis VentikosActa Physiologica 228 (3) (2020)
DOI: 10.1111/apha.13376
Voir cet article
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. LebègueMinerals Engineering 143 106020 (2019)
DOI: 10.1016/j.mineng.2019.106020
Voir cet article
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
Voir cet article
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 YangJournal of Chemical Theory and Computation 16 (3) 1469 (2020)
DOI: 10.1021/acs.jctc.9b00880
Voir cet article
Thermophysical Properties of Amorphous-Paracrystalline Celluloses by Molecular Dynamics
Jurgen Lange Bregado, Frederico Wanderley Tavares, Argimiro Resende Secchi and Iuri Soter Viana SegtovichMacromolecular Theory and Simulations 2000007 (2020)
DOI: 10.1002/mats.202000007
Voir cet article