Rafal P. Wiewiora

发表

What Markov state models can and cannot do: Correlation versus path-based observables in protein folding models

Frank Noé, Daniel M. Zuckerman, John D. Chodera, 2020, bioRxiv.

Mdtraj/Mdtraj: Mdtraj 1.9

Robert T. McGibbon, Toon Verstraelen, Matthew P. Harrigan, 2017 .

SARS-CoV-2 Simulations go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

John D. Chodera, Vincent A. Voelz, Gregory R. Bowman, 2021, Biophysical Journal.

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

John D. Chodera, Vincent A. Voelz, Gregory R. Bowman, 2020, bioRxiv.

OpenMM 7: Rapid development of high performance algorithms for molecular dynamics

Vijay S. Pande, Matthew P. Harrigan, Bernard R. Brooks, 2016, bioRxiv.

Ancestral reconstruction reveals mechanisms of ERK regulatory evolution

Rafal P. Wiewiora, J. Chodera, B. Turk, 2019, eLife.

Posttranslational mutagenesis: A chemical strategy for exploring protein side-chain diversity

Gonçalo J. L. Bernardes, Shabaz Mohammed, Timothy D. W. Claridge, 2016, Science.

The Dynamic Conformational Landscapes of the Protein Methyltransferase SETD8

Cheng Luo, Jian Jin, Hualiang Jiang, 2018, bioRxiv.

An efficient one-pot synthesis of 2-bromo-6-aryl[5H]pyrrolo[2,3-b]pyrazines

Rafal P. Wiewiora, D. Whittaker, S. St-Gallay, 2015 .

Atomic-Resolution Prediction of Degrader-mediated Ternary Complex Structures by Combining Molecular Simulations with Hydrogen Deuterium Exchange

Samuel D. Lotz, João V. Ribeiro, Asghar M. Razavi, 2021, bioRxiv.

Site-specific lipidation enhances IFITM3 membrane interactions and antiviral activity

Rafal P. Wiewiora, W. Im, S. Bhattacharya, 2020, bioRxiv.

Predicting the structural basis of targeted protein degradation by integrating molecular dynamics simulations with structural mass spectrometry

Samuel D. Lotz, João V. Ribeiro, Asghar M. Razavi, 2022, Nature Communications.

Post-translational mutagenesis: a chemical synthetic strategy for exploration of protein side-chain diversity

Rafal P. Wiewiora, S. Gerstberger, S. Mohammed, 2016 .

Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems.

Fabio Pietrucci, Alexandre Tkatchenko, Andrew L. Ferguson, 2020, Journal of chemical theory and computation.

The dynamic conformational landscape of the protein methyltransferase SETD8

Cheng Luo, Jian Jin, Yujun George Zheng, 2019, eLife.

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

Vincent A. Voelz, Matthew F. D. Hurley, Rafal P. Wiewiora, 2021, Nature Chemistry.

SARS-CoV-2 Simulations Go Exascale to Capture Spike Opening and Reveal Cryptic Pockets Across the Proteome

Vincent A. Voelz, Matthew F. D. Hurley, Rafal P. Wiewiora, 2020, Biophysical Journal.

What Markov State Models Can and Cannot Do: Correlation versus Path-Based Observables in Protein-Folding Models.

Rafal P. Wiewiora, J. Chodera, F. Noé, 2021, Journal of chemical theory and computation.

Site-Specific Lipidation Enhances IFITM3 Membrane Interactions and Antiviral Activity.

Rafal P. Wiewiora, W. Im, S. Bhattacharya, 2021, ACS chemical biology.

Molecular Latent Space Simulators for Distributed and Multimolecular Trajectories.

Rafal P. Wiewiora, Huafeng Xu, J. Izaguirre, 2023, The journal of physical chemistry. A.