Takip et
Rafal P. Wiewiora
Rafal P. Wiewiora
Principal, Molecular Design & Computational Biophysics, Psivant Therapeutics
psivant.com üzerinde doğrulanmış e-posta adresine sahip - Ana Sayfa
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Alıntı yapanlar
Alıntı yapanlar
Yıl
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
24062017
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), aag1465, 2016
2902016
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 13 (7), 651-659, 2021
285*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
1882020
Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry
T Dixon, D MacPherson, B Mostofian, T Dauzhenka, S Lotz, D McGee, ...
Nature communications 13 (1), 5884, 2022
62*2022
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
602021
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
522019
Ancestral reconstruction reveals mechanisms of ERK regulatory evolution
D Sang, S Pinglay, RP Wiewiora, ME Selvan, HJ Lou, JD Chodera, ...
eLife 8, 2019
332019
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
292021
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
82015
Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories
MS Jones, ZA McDargh, RP Wiewiora, JA Izaguirre, H Xu, AL Ferguson
The Journal of Physical Chemistry A 127 (25), 5470-5490, 2023
72023
Non-Markovian Dynamic Models Identify Non-Canonical KRAS-VHL Encounter Complex Conformations for Novel PROTAC Design
Y Qiu, RP Wiewiora, JA Izaguirre, H Xu, W Sherman, W Tang, X Huang
JACS Au 4 (10), 3857-3868, 2024
32024
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
Rigorous Construction of Markov State Models for Conformationally Selective Drug Design
RP Wiewiora
Weill Medical College of Cornell University, 2020
12020
STORMM: Structure and topology replica molecular mechanics for chemical simulations
DS Cerutti, R Wiewiora, S Boothroyd, W Sherman
The Journal of Chemical Physics 161 (3), 2024
2024
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
Supplementary Material 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, ...
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