Jian Yin

发表

Toward Improved Force-Field Accuracy through Sensitivity Analysis of Host-Guest Binding Thermodynamics.

Andrew T. Fenley, Niel M. Henriksen, M. Gilson, 2015, The journal of physical chemistry. B.

Computational Prediction of Mutational Effects on SARS-CoV-2 Binding by Relative Free Energy Calculations

Michael A. Bellucci, Tianyuan Wang, Lei Fang, 2020, J. Chem. Inf. Model..

Amino acid regulated co-assembly for formation of one-dimensional ordered monocrystal by hydrogen bonding interactions

Jian Yin, S. Bai, Chunjing Yu, 2021, Colloids and Surfaces A: Physicochemical and Engineering Aspects.

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Predictions: New Opportunities and Challenges for Drug Discovery

C. Peng, Jian Yin, Zhixiong Lin, 2020, J. Chem. Inf. Model..

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.

Stimuli Induced Uptake of Protein-Like Peptide Brush Polymers.

M. Thompson, N. Gianneschi, Jian Yin, 2021, Chemistry.

Peptides Displayed as High Density Brush Polymers Resist Proteolysis and Retain Bioactivity

M. Gilson, A. M. Rush, N. Gianneschi, 2014, Journal of the American Chemical Society.

Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Jian Yin, David L. Mobley, Michael K. Gilson, 2016, bioRxiv.

Overview of the SAMPL5 host–guest challenge: Are we doing better?

Jian Yin, David L. Mobley, Michael Chiu, 2016, Journal of Computer-Aided Molecular Design.

Bind3P: Optimization of a Water Model Based on Host-Guest Binding Data.

Michael K Gilson, Niel M. Henriksen, Jian Yin, 2018, Journal of chemical theory and computation.

Binding enthalpy calculations for a neutral host-guest pair yield widely divergent salt effects across water models.

Andrew T. Fenley, Michael K Gilson, Niel M. Henriksen, 2015, Journal of chemical theory and computation.

Erratum to: Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset

Jian Yin, David L. Mobley, Michael K. Gilson, 2016, bioRxiv.

Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method

Jian Yin, Michael K. Gilson, Andrew T. Fenley, 2014, Journal of Computer-Aided Molecular Design.

The SAMPL5 host–guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method

Jian Yin, Michael K. Gilson, David R. Slochower, 2016, Journal of Computer-Aided Molecular Design.

HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.

Niel M. Henriksen, M. Gilson, Andreas Hansen, 2017, The journal of physical chemistry. B.

Interaction Energy Analysis of Nonclassical Antifolates with Pneumocystis carinii Dihydrofolate Reductase

W. Southerland, Jian Yin, C. J. Maxwell, 2002 .