Xibing He, Ph.D.
Affiliations: | 2010 | University of Pennsylvania, Philadelphia, PA, United States |
Area:
computer simulation of condensed molecular systemsGoogle:
"Xibing He"Parents
Sign in to add mentor| Michael L. Klein | grad student | 2010 | Penn | |
| (Computational studies of the amphiphilic molecules with all-atom and coarse-grained molecular dynamics simulations.) | ||||
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Publications
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| He X, Man VH, Yang W, et al. (2020) A fast and high-quality charge model for the next generation general AMBER force field. The Journal of Chemical Physics. 153: 114502 |
| Ji B, Liu S, He X, et al. (2020) 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 |
| Liu S, He X, Man VH, et al. (2019) 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 |
| Wu N, Feng Z, He X, et al. (2019) Insight of Captagon Abuse by Chemogenomics Knowledgebase-guided Systems Pharmacology Target Mapping Analyses. Scientific Reports. 9: 2268 |
| Man VH, He X, Derreumaux P, et al. (2019) Effects of All-Atom Molecular Mechanics Force Fields on Amyloid Peptide Assembly: The Case of Aβ16-22 Dimer. Journal of Chemical Theory and Computation |
| Wang Y, Lin W, Wu N, et al. (2018) An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation. Journal of Molecular Modeling. 24: 243 |
| Zhu Q, Lu Y, He X, et al. (2017) Entropy and Polarity Control the Partition and Transportation of Drug-like Molecules in Biological Membrane. Scientific Reports. 7: 17749 |
| Li H, Chowdhary J, Huang L, et al. (2017) Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids. Journal of Chemical Theory and Computation |
| Small MC, Aytenfisu AH, Lin FY, et al. (2017) Drude polarizable force field for aliphatic ketones and aldehydes, and their associated acyclic carbohydrates. Journal of Computer-Aided Molecular Design |
| Patel DS, He X, MacKerell AD. (2015) Polarizable empirical force field for hexopyranose monosaccharides based on the classical Drude oscillator. The Journal of Physical Chemistry. B. 119: 637-52 |