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Physical Chemistry Chemical Physics : PCCP
|
December 6, 2023
Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson-Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges
Taoyu Niu, Xibing He, Fengyang Han, et al.
The Journal of Physical Chemistry. B
|
July 10, 2010
Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface
Xibing He, Olgun Guvench, Alexander D Mackerell, et al.
Current Opinion in Structural Biology
|
December 23, 2021
Recent progress in general force fields of small molecules
Xibing He, Brandon Walker, Viet H Man, et al.
Journal of Chemical Theory and Computation
|
January 12, 2022
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials
Dongxiao Hao, Xibing He, Adrian E Roitberg, et al.
The Journal of Physical Chemistry. B
|
June 7, 2013
Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis
Xibing He, Elizabeth Hatcher, Lars Eriksson, et al.
The Journal of Physical Chemistry. B
|
May 5, 2026
Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction
Taoyu Niu, Xibing He, Viet Hoang Man, et al.
Journal of Computer-Aided Molecular Design
|
March 7, 2019
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation
Haixia Ge, Yuemin Bian, Xibing He, et al.
Journal of Computational Chemistry
|
February 23, 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method
Yuchen Sun, Tingjun Hou, Xibing He, et al.
Journal of Alzheimer'S Disease : JAD
|
July 18, 2022
Joint Computational/Cell-Based Approach for Screening Inhibitors of Tau Oligomerization: A Proof-of-Concept Study
Viet Hoang Man, Da Lin, Xibing He, et al.
Research Square
|
June 5, 2025
A Full-Spectrum Generative Lead Discovery (FSGLD) Pipeline via DRUG-GAN: A Multiscale Method for Drug-like/Target-specific Compound Library Generation
Junmei Wang, Beihong Ji, Matthew Brock, et al.
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Search research articles
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Showing results (11-20 of 51) with videos related to
Sort By:
Page
of 6
Physical Chemistry Chemical Physics : PCCP
|
December 6, 2023
Development and test of highly accurate endpoint free energy methods. 3: partition coefficient prediction using a Poisson-Boltzmann method combined with a solvent accessible surface area model for SAMPL challenges
Taoyu Niu, Xibing He, Fengyang Han, et al.
The Journal of Physical Chemistry. B
|
July 10, 2010
Atomistic simulation study of linear alkylbenzene sulfonates at the water/air interface
Xibing He, Olgun Guvench, Alexander D Mackerell, et al.
Current Opinion in Structural Biology
|
December 23, 2021
Recent progress in general force fields of small molecules
Xibing He, Brandon Walker, Viet H Man, et al.
Journal of Chemical Theory and Computation
|
January 12, 2022
Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials
Dongxiao Hao, Xibing He, Adrian E Roitberg, et al.
The Journal of Physical Chemistry. B
|
June 7, 2013
Bifurcated hydrogen bonding and asymmetric fluctuations in a carbohydrate crystal studied via X-ray crystallography and computational analysis
Xibing He, Elizabeth Hatcher, Lars Eriksson, et al.
The Journal of Physical Chemistry. B
|
May 5, 2026
Development and Test of Highly Accurate End Point Free Energy Methods. 4. Expanding Solvents Capability and logBB Prediction
Taoyu Niu, Xibing He, Viet Hoang Man, et al.
Journal of Computer-Aided Molecular Design
|
March 7, 2019
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation
Haixia Ge, Yuemin Bian, Xibing He, et al.
Journal of Computational Chemistry
|
February 23, 2023
Development and test of highly accurate endpoint free energy methods. 2: Prediction of logarithm of n-octanol-water partition coefficient (logP) for druglike molecules using MM-PBSA method
Yuchen Sun, Tingjun Hou, Xibing He, et al.
Journal of Alzheimer'S Disease : JAD
|
July 18, 2022
Joint Computational/Cell-Based Approach for Screening Inhibitors of Tau Oligomerization: A Proof-of-Concept Study
Viet Hoang Man, Da Lin, Xibing He, et al.
Research Square
|
June 5, 2025
A Full-Spectrum Generative Lead Discovery (FSGLD) Pipeline via DRUG-GAN: A Multiscale Method for Drug-like/Target-specific Compound Library Generation
Junmei Wang, Beihong Ji, Matthew Brock, et al.
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of 6