Rafal P. Wiewiora
Rafal P. Wiewiora
Senior Investigator, Computational Biophysics, Roivant Discovery
Verified email at roivant.com - Homepage
Title
Cited by
Cited by
Year
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics
P Eastman, J Swails, JD Chodera, RT McGibbon, Y Zhao, KA Beauchamp, ...
PLoS computational biology 13 (7), e1005659, 2017
7502017
Posttranslational mutagenesis: A chemical strategy for exploring protein side-chain diversity
TH Wright, BJ Bower, JM Chalker, GJL Bernardes, R Wiewiora, WL Ng, ...
Science 354 (6312), 2016
1852016
SARS-CoV-2 simulations go exascale to predict dramatic spike opening and cryptic pockets across the proteome
MI Zimmerman, JR Porter, MD Ward, S Singh, N Vithani, A Meller, ...
Nature Chemistry, 1-9, 2021
70*2021
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
P Gkeka, G Stoltz, A Barati Farimani, Z Belkacemi, M Ceriotti, JD Chodera, ...
Journal of Chemical Theory and Computation 16 (8), 4757-4775, 2020
452020
The dynamic conformational landscape of the protein methyltransferase SETD8
S Chen, RP Wiewiora, F Meng, N Babault, A Ma, W Yu, K Qian, H Hu, ...
Elife 8, e45403, 2019
292019
Ancestral reconstruction reveals mechanisms of ERK regulatory evolution
D Sang, S Pinglay, RP Wiewiora, ME Selvan, HJ Lou, JD Chodera, ...
eLife 8, 2019
122019
What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models
E Suárez, RP Wiewiora, C Wehmeyer, F Noé, JD Chodera, ...
Journal of Chemical Theory and Computation 17 (5), 3119-3133, 2021
102021
An efficient one-pot synthesis of 2-bromo-6-aryl [5H] pyrrolo [2, 3-b] pyrazines
I Simpson, SA St-Gallay, S Stokes, DTE Whittaker, R Wiewiora
Tetrahedron Letters 56 (12), 1492-1495, 2015
72015
Site-specific lipidation enhances IFITM3 membrane interactions and antiviral activity
EH Garst, H Lee, T Das, S Bhattacharya, A Percher, R Wiewiora, IP Witte, ...
ACS Chemical Biology 16 (5), 844-856, 2021
42021
Conformational Dynamics of Histone Methyltransferase SET8 Probed by Millisecond-Timescale Molecular Dynamics, Markov State Modeling and Biochemical Experiments
RP Wiewiora, S Chen, M Luo, JD Chodera
Biophysical Journal 114 (3), 398a, 2018
22018
Atomic-Resolution Prediction of Degrader-mediated Ternary Complex Structures by Combining Molecular Simulations with Hydrogen Deuterium Exchange
T Dixon, D MacPherson, B Mostofian, T Dauzhenka, S Lotz, D McGee, ...
bioRxiv, 2021
2021
Rigorous Construction of Markov State Models for Conformationally Selective Drug Design
RP Wiewiora
Weill Medical College of Cornell University, 2020
2020
Markov models of functional dynamics of histone methyltransferases by millisecond-timescale molecular simulation and chemical probing
R Wiewiora, S Chen, M Luo, J Chodera
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 258, 2019
2019
Histone Lysine Methyltransferases-Conformational Dynamics and Selective Inhibitor Design for Chromatin-Modifying Enzymes in Lymphomas and Melanomas
R Wiewiora
Weill Medical College of Cornell University New York United States, 2018
2018
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