Year |
Citation |
Score |
2020 |
He X, Man VH, Yang W, Lee TS, Wang J. A fast and high-quality charge model for the next generation general AMBER force field. The Journal of Chemical Physics. 153: 114502. PMID 32962378 DOI: 10.1063/5.0019056 |
0.344 |
|
2020 |
Ji B, Liu S, He X, Man VH, Xie XQ, Wang J. Prediction of the binding affinities and selectivity for CB1 and CB2 ligands using homology modeling, molecular docking, molecular dynamics simulations, and MM-PBSA binding free energy calculations. Acs Chemical Neuroscience. PMID 32196303 DOI: 10.1021/Acschemneuro.9B00696 |
0.313 |
|
2019 |
Liu S, He X, Man VH, Ji B, Liu J, Wang J. New application of in silico methods in identifying mechanisms of action and key components of anti-cancer herbal formulation YIV-906 (PHY906). Physical Chemistry Chemical Physics : Pccp. PMID 31617551 DOI: 10.1039/C9Cp03803E |
0.339 |
|
2019 |
Wu N, Feng Z, He X, Kwon W, Wang J, Xie XQ. Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses. Scientific Reports. 9: 2268. PMID 30783122 DOI: 10.1038/S41598-018-35449-6 |
0.303 |
|
2019 |
Man VH, He X, Derreumaux P, Ji B, Xie XS, Nguyen PH, Wang J. Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16-22 Dimer. Journal of Chemical Theory and Computation. PMID 30633867 DOI: 10.1021/Acs.Jctc.8B01107 |
0.304 |
|
2018 |
Wang Y, Lin W, Wu N, He X, Wang J, Feng Z, Xie XQ. An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation. Journal of Molecular Modeling. 24: 243. PMID 30121710 DOI: 10.1007/S00894-018-3790-9 |
0.329 |
|
2017 |
Zhu Q, Lu Y, He X, Liu T, Chen H, Wang F, Zheng D, Dong H, Ma J. Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane. Scientific Reports. 7: 17749. PMID 29255188 DOI: 10.1038/S41598-017-18012-7 |
0.443 |
|
2017 |
Li H, Chowdhary J, Huang L, He X, MacKerell AD, Roux B. Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids. Journal of Chemical Theory and Computation. PMID 28731702 DOI: 10.1021/Acs.Jctc.7B00262 |
0.361 |
|
2017 |
Small MC, Aytenfisu AH, Lin FY, He X, MacKerell AD. Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates. Journal of Computer-Aided Molecular Design. PMID 28190218 DOI: 10.1007/S10822-017-0010-0 |
0.367 |
|
2015 |
Patel DS, He X, MacKerell AD. Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator. The Journal of Physical Chemistry. B. 119: 637-52. PMID 24564643 DOI: 10.1021/Jp412696M |
0.354 |
|
2014 |
Lopes PE, Huang J, Shim J, Luo Y, Li H, Savelyev A, Patel D, He X, Roux B, MacKerell AD. Development of a Polarizable Force Field for Macromolecules Based on the Classical Drude Oscillator Biophysical Journal. 106: 43a. DOI: 10.1016/J.Bpj.2013.11.318 |
0.368 |
|
2013 |
Lin B, He X, MacKerell AD. A comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and Drude polarizable force fields. The Journal of Physical Chemistry. B. 117: 10572-80. PMID 23947568 DOI: 10.1021/Jp4061889 |
0.318 |
|
2013 |
He X, Hatcher E, Eriksson L, Widmalm G, MacKerell AD. Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis. The Journal of Physical Chemistry. B. 117: 7546-53. PMID 23738792 DOI: 10.1021/Jp403719G |
0.303 |
|
2013 |
He X, Lopes PE, Mackerell AD. Polarizable empirical force field for acyclic polyalcohols based on the classical drude oscillator. Biopolymers. 99: 724-38. PMID 23703219 DOI: 10.1002/Bip.22286 |
0.346 |
|
2012 |
Yu W, He X, Vanommeslaeghe K, MacKerell AD. Extension of the CHARMM General Force Field to sulfonyl-containing compounds and its utility in biomolecular simulations. Journal of Computational Chemistry. 33: 2451-68. PMID 22821581 DOI: 10.1002/Jcc.23067 |
0.354 |
|
2011 |
He X, Shinoda W, Devane R, Guvench O, Anderson KL, MacKerell AD, Klein ML. Development of a Coarse-Grained Model for the Surfactant Family of Linear Alkylbenzene Sulfonates Biophysical Journal. 100: 147a. DOI: 10.1016/J.Bpj.2010.12.1009 |
0.477 |
|
2010 |
He X, Guvench O, Mackerell AD, Klein ML. Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface. The Journal of Physical Chemistry. B. 114: 9787-94. PMID 20614916 DOI: 10.1021/Jp101860V |
0.435 |
|
2010 |
He X, Shinoda W, Devane R, Klein ML. Exploring the utility of coarse-grained water models for computational studies of interfacial systems Molecular Physics. 108: 2007-2020. DOI: 10.1080/00268976.2010.503197 |
0.459 |
|
2010 |
He X, Shinoda W, DeVane R, Anderson KL, Klein ML. Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution Chemical Physics Letters. 487: 71-76. DOI: 10.1016/J.Cplett.2010.01.029 |
0.448 |
|
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