Kaifu Gao
Kaifu Gao
Research Associate
Verified email at msu.edu
Title
Cited by
Cited by
Year
Repositioning of 8565 existing drugs for COVID-19
K Gao, DD Nguyen, J Chen, R Wang, GW Wei
The Journal of Physical Chemistry Letters 11 (13), 5373–5382, 2020
65*2020
MathDL: mathematical deep learning for D3R Grand Challenge 4
DD Nguyen, K Gao, M Wang, GW Wei
Journal of computer-aided molecular design 34 (2), 131-147, 2020
302020
Machine intelligence design of 2019-nCoV drugs
K Gao, DD Nguyen, R Wang, GW Wei
bioRxiv, 2020
28*2020
Binding enthalpy calculations for a neutral host–guest pair yield widely divergent salt effects across water models
K Gao, J Yin, NM Henriksen, AT Fenley, MK Gilson
Journal of chemical theory and computation 11 (10), 4555-4564, 2015
252015
Characterizing SARS-CoV-2 mutations in the United States
R Wang, J Chen, K Gao, Y Hozumi, C Yin, GW Wei
arXiv preprint arXiv:2007.12692, 2020
212020
Analysis of SARS-CoV-2 mutations in the United States suggests presence of four substrains and novel variants
R Wang, J Chen, K Gao, Y Hozumi, C Yin, GW Wei
Communications biology 4 (1), 1-14, 2021
172021
Boosting tree-assisted multitask deep learning for small scientific datasets
J Jiang, R Wang, M Wang, K Gao, DD Nguyen, GW Wei
Journal of chemical information and modeling 60 (3), 1235-1244, 2020
142020
Are 2D fingerprints still valuable for drug discovery?
K Gao, DD Nguyen, V Sresht, AM Mathiowetz, M Tu, GW Wei
Physical chemistry chemical physics 22 (16), 8373-8390, 2020
142020
A kinetic model of multiple phenotypic states for breast cancer cells
K Qiu, K Gao, L Yang, Z Zhang, R Wang, H Ma, Y Jia
Scientific reports 7 (1), 1-11, 2017
142017
Generative network complex (gnc) for drug discovery
C Grow, K Gao, DD Nguyen, GW Wei
arXiv preprint arXiv:1910.14650, 2019
122019
Molecular Dynamics Simulations of the Escherichia coli HPPK Apo-enzyme Reveal a Network of Conformational Transitions
K Gao, H He, M Yang, H Yan
Biochemistry 54 (44), 6734-6742, 2015
122015
Generative network complex for the automated generation of drug-like molecules
K Gao, DD Nguyen, M Tu, GW Wei
Journal of Chemical Information and Modeling 60 (12), 5682-5698, 2020
92020
Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies
J Chen, K Gao, R Wang, GW Wei
Chemical science, 2021
82021
Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning
DD Nguyen, K Gao, J Chen, R Wang, GW Wei
Chemical Science 11 (44), 12036-12046, 2020
8*2020
A Network of Conformational Transitions in the Apo form of NDM-1 Enzyme Revealed by MD simulation and a Markov State Model
K Gao, Y Zhao
The Journal of Physical Chemistry B 121 (14), 2952-2960, 2017
82017
A Network of Conformational Transitions Revealed by Molecular Dynamics Simulations of the Binary Complex of Escherichia coli 6-Hydroxymethyl-7,8 …
K Gao, Y Jia, M Yang
Biochemistry 55 (49), 6931-6939, 2016
72016
Review of COVID-19 antibody therapies
J Chen, K Gao, R Wang, DD Nguyen, GW Wei
Annual Review of Biophysics 50, 2020
62020
Network of conformational transitions revealed by molecular dynamics simulations of the carbonic anhydrase II apo-enzyme
H Ma, A Li, K Gao
ACS omega 2 (11), 8414-8420, 2017
52017
Molecular dynamics simulations of helix bundle proteins using UNRES force field and all-atom force field
K Gao, M Yang
Journal of Theoretical and Computational Chemistry 11 (06), 1201-1215, 2012
42012
Entropic effects enable life at extreme temperatures
YH Kim, G Leriche, K Diraviyam, T Koyanagi, K Gao, D Onofrei, ...
Science advances 5 (5), eaaw4783, 2019
32019
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