Huafeng Xu, Ph.D.
Affiliations: | 2001 | Columbia University, New York, NY |
Area:
Theory of liquids, molecular dynamics and Monte Carlo simulations of condensed matterGoogle:
"Huafeng Xu"Mean distance: 8.91 | S | N | B | C | P |
Parents
Sign in to add mentorBruce J. Berne | grad student | 2001 | Columbia | |
(New methods to accelerate biomolecular simulations and their applications.) |
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Publications
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Chen L, Wu Y, Wu C, et al. (2023) Performance and Analysis of the Alchemical Transfer Method for Binding-Free-Energy Predictions of Diverse Ligands. Journal of Chemical Information and Modeling |
Khuttan S, Azimi S, Wu JZ, et al. (2023) Taming multiple binding poses in alchemical binding free energy prediction: the β-cyclodextrin host-guest SAMPL9 blinded challenge. Physical Chemistry Chemical Physics : Pccp |
Pan AC, Xu H, Palpant T, et al. (2017) Quantitative characterization of the binding and unbinding of millimolar drug fragments with molecular dynamics simulations. Journal of Chemical Theory and Computation |
Dirks RM, Xu H, Shaw DE. (2012) Improving Sampling by Exchanging Hamiltonians with Efficiently Configured Nonequilibrium Simulations. Journal of Chemical Theory and Computation. 8: 162-71 |
Dror RO, Dirks RM, Grossman JP, et al. (2012) Biomolecular simulation: a computational microscope for molecular biology. Annual Review of Biophysics. 41: 429-52 |
Predescu C, Lippert RA, Eastwood MP, et al. (2012) Computationally efficient molecular dynamics integrators with improved sampling accuracy Molecular Physics. 110: 967-983 |
Agrafiotis DK, Xu H, Zhu F, et al. (2010) Stochastic Proximity Embedding: Methods and Applications. Molecular Informatics. 29: 758-70 |
Shenfeld DK, Xu H, Eastwood MP, et al. (2009) Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 80: 046705 |
Shan Y, Seeliger MA, Eastwood MP, et al. (2009) A conserved protonation-dependent switch controls drug binding in the Abl kinase. Proceedings of the National Academy of Sciences of the United States of America. 106: 139-44 |
Shenfeld DK, Xu H, Eastwood MP, et al. (2009) Publisher's Note: Minimizing thermodynamic length to select intermediate states for free-energy calculations and replica-exchange simulations [Phys. Rev. E80, 046705 (2009)] Physical Review E. 80 |