| 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 | 832 | 2012 |
| 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), 2020 | 233 | 2020 |
| 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 | 109 | 2017 |
| 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 | 103 | 2019 |
| 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 | 95 | 2020 |
| 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 | 74 | 2015 |
| 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 | 71 | 2010 |
| 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 | 62 | 2010 |
| 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 | 58 | 2013 |
| 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 | 47 | 2019 |
| 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 | 38 | 2020 |
| 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 | 29 | 2010 |
| 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, 105-117, 2019 | 28 | 2019 |
| 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), 17749, 2017 | 25 | 2017 |
| Effects of all-atom molecular mechanics force fields on amyloid peptide assembly: The case of PHF6 peptide of tau protein VH Man, X He, J Gao, J Wang Journal of chemical theory and computation 17 (10), 6458-6471, 2021 | 24 | 2021 |
| 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, 297-305, 2019 | 24 | 2019 |
| Recent progress in general force fields of small molecules X He, B Walker, VH Man, P Ren, J Wang Current opinion in structural biology 72, 187-193, 2022 | 21 | 2022 |
| 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 | 21 | 2021 |
| Machine learning on ligand-residue interaction profiles to significantly improve binding affinity prediction B Ji, X He, J Zhai, Y Zhang, VH Man, J Wang Briefings in Bioinformatics 22 (5), bbab054, 2021 | 20 | 2021 |
| 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 | 20 | 2018 |
Kenno VanommeslaegheVrije Universiteit BrusselVerified email at kenno.org
