Xibing He
Title
Cited by
Cited by
Year
Extension of the CHARMM general force field to sulfonyl‐containing compounds and its utility in biomolecular simulations
W Yu, X He, K Vanommeslaeghe, AD MacKerell Jr
Journal of computational chemistry 33 (31), 2451-2468, 2012
3882012
Drude polarizable force field for molecular dynamics simulations of saturated and unsaturated zwitterionic lipids
H Li, J Chowdhary, L Huang, X He, AD MacKerell Jr, B Roux
Journal of chemical theory and computation 13 (9), 4535-4552, 2017
582017
Exploring the utility of coarse-grained water models for computational studies of interfacial systems
X He, W Shinoda, R DeVane, ML Klein
Molecular Physics 108 (15), 2007-2020, 2010
552010
Polarizable empirical force field for hexopyranose monosaccharides based on the classical drude oscillator
DS Patel, X He, AD MacKerell Jr
The Journal of Physical Chemistry B 119 (3), 637-652, 2015
542015
Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface
X He, O Guvench, AD MacKerell Jr, ML Klein
The Journal of Physical Chemistry B 114 (30), 9787-9794, 2010
472010
Polarizable empirical force field for acyclic polyalcohols based on the classical drude oscillator
X He, PEM Lopes, AD MacKerell Jr
Biopolymers 99 (10), 724-738, 2013
442013
Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16–22 Dimer
VH Man, X He, P Derreumaux, B Ji, XQ Xie, PH Nguyen, J Wang
Journal of chemical theory and computation 15 (2), 1440-1452, 2019
282019
Paramaterization of a coarse-grained model for linear alkylbenzene sulfonate surfactants and molecular dynamics studies of their self-assembly in aqueous solution
X He, W Shinoda, R DeVane, KL Anderson, ML Klein
Chemical Physics Letters 487 (1-3), 71-76, 2010
222010
Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates
MC Small, AH Aytenfisu, FY Lin, X He, AD MacKerell
Journal of computer-aided molecular design 31 (4), 349-363, 2017
152017
Computational systems pharmacology analysis of cannabidiol: a combination of chemogenomics-knowledgebase network analysis and integrated in silico modeling and simulation
Y Bian, X He, Y Jing, L Wang, J Wang, XQ Xie
Acta Pharmacologica Sinica 40 (3), 374-386, 2019
142019
A comparative Kirkwood-Buff study of aqueous methanol solutions modeled by the CHARMM additive and drude polarizable force fields
B Lin, X He, AD MacKerell Jr
The Journal of Physical Chemistry B 117 (36), 10572-10580, 2013
132013
Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3
X He, VH Man, B Ji, XQ Xie, J Wang
Journal of computer-aided molecular design 33 (1), 105-117, 2019
112019
Entropy and polarity control the partition and transportation of drug-like molecules in biological membrane
Q Zhu, Y Lu, X He, T Liu, H Chen, F Wang, D Zheng, H Dong, J Ma
Scientific reports 7 (1), 1-10, 2017
92017
Bifurcated Hydrogen Bonding and Asymmetric Fluctuations in a Carbohydrate Crystal Studied via X-ray Crystallography and Computational Analysis
X He, E Hatcher, L Eriksson, G Widmalm, AD MacKerell Jr
The Journal of Physical Chemistry B 117 (25), 7546-7553, 2013
62013
Fast, Accurate, and Reliable Protocols for Routine Calculations of Protein–Ligand Binding Affinities in Drug Design Projects Using AMBER GPU-TI with ff14SB/GAFF
X He, S Liu, TS Lee, B Ji, VH Man, DM York, J Wang
ACS omega 5 (9), 4611-4619, 2020
52020
An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation
Y Wang, W Lin, N Wu, X He, J Wang, Z Feng, XQ Xie
Journal of Molecular Modeling 24, 243, 2018
52018
Insight of captagon abuse by chemogenomics knowledgebase-guided systems pharmacology target mapping analyses
N Wu, Z Feng, X He, W Kwon, J Wang, XQ Xie
Scientific reports 9 (1), 1-12, 2019
42019
Molecular Mechanism and Kinetics of Amyloid-β42 Aggregate Formation: A Simulation Study
VH Man, X He, B Ji, S Liu, XQ Xie, J Wang
ACS Chemical Neuroscience 10 (11), 4643-4658, 2019
32019
Prediction of the Binding Affinities and Selectivity for CB1 and CB2 Ligands Using Homology Modeling, Molecular Docking, Molecular Dynamics Simulations, and MM-PBSA Binding …
B Ji, S Liu, X He, VH Man, XQ Xie, J Wang
ACS Chemical Neuroscience 11 (8), 1139-1158, 2020
22020
Prediction of Drug–Drug Interactions Between Opioids and Overdosed Benzodiazepines Using Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation
B Ji, S Liu, Y Xue, X He, VH Man, XQ Xie, J Wang
Drugs in R&D 19 (3), 297-305, 2019
22019
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