フォロー
Xibing He
タイトル
引用先
引用先
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
5662012
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
912017
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
652019
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
632010
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
622015
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
582010
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
492013
A fast and high-quality charge model for the next generation general AMBER force field
X He, VH Man, W Yang, TS Lee, J Wang
The Journal of Chemical Physics 153 (11), 114502, 2020
382020
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
372020
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
262019
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
252010
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
202019
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
172017
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
162017
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
152020
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
142018
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
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
102019
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
102019
In silico binding profile characterization of SARS-CoV-2 spike protein and its mutants bound to human ACE2 receptor
Y Zhang, X He, J Zhai, B Ji, VH Man, J Wang
Briefings in bioinformatics 22 (6), bbab188, 2021
82021
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