关注
Dominic Rufa
Dominic Rufa
PhD candidate, Memorial Sloan Kettering Cancer Center || Weill Cornell Graduate School of Medical
在 med.cornell.edu 的电子邮件经过验证
标题
引用次数
引用次数
年份
SARS-CoV-2 infects the human kidney and drives fibrosis in kidney organoids
J Jansen, KC Reimer, JS Nagai, FS Varghese, GJ Overheul, M de Beer, ...
Cell stem cell 29 (2), 217-231. e8, 2022
1842022
Towards chemical accuracy for alchemical free energy calculations with hybrid physics-based machine learning/molecular mechanics potentials
DA Rufa, HE Bruce Macdonald, J Fass, M Wieder, PB Grinaway, ...
BioRxiv, 2020.07. 29.227959, 2020
782020
COVID moonshot: open science discovery of SARS-CoV-2 main protease inhibitors by combining crowdsourcing, high-throughput experiments, computational simulations, and machine …
H Achdout, A Aimon, E Bar-David, GM Morris
BioRxiv, 2020
502020
Open Science Discovery of Potent Non-Covalent SARS-CoV-2 Main Protease Inhibitors
COVID Moonshot Consortium, H Achdout, A Aimon, DS Alonzi, R Arbon, ...
BioRxiv, 2020.10. 29.339317, 2020
392020
Tuning the Baird aromatic triplet-state energy of cyclooctatetraene to maximize the self-healing mechanism in organic fluorophores
AK Pati, O El Bakouri, S Jockusch, Z Zhou, RB Altman, GA Fitzgerald, ...
Proceedings of the National Academy of Sciences 117 (39), 24305-24315, 2020
382020
Open science discovery of potent noncovalent SARS-CoV-2 main protease inhibitors
ML Boby, D Fearon, M Ferla, M Filep, L Koekemoer, MC Robinson, ...
Science 382 (6671), eabo7201, 2023
352023
End-to-end differentiable construction of molecular mechanics force fields
Y Wang, J Fass, B Kaminow, JE Herr, D Rufa, I Zhang, I Pulido, M Henry, ...
Chemical Science 13 (41), 12016-12033, 2022
332022
End-to-end differentiable molecular mechanics force field construction
Y Wang, J Fass, B Kaminow, JE Herr, D Rufa, I Zhang, I Pulido, M Henry, ...
arXiv preprint arXiv:2010.01196, 2020
162020
Identifying and overcoming the sampling challenges in relative binding free energy calculations of a model protein: protein complex
I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ...
Journal of chemical theory and computation 19 (15), 4863-4882, 2023
92023
Perses
DA Rufa, I Zhang, HE Bruce Macdonald, PB Grinaway, I Pulido, ...
Please cite this software using these metadata, 2022
32022
Correction to Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein: Protein Complex
I Zhang, DA Rufa, I Pulido, MM Henry, LE Rosen, K Hauser, S Singh, ...
Journal of Chemical Theory and Computation 20 (2), 990-991, 2024
2024
2017 T Division Lightning Talks
ML Ramsey, JAMM Abeywardhana, CM Adams, LC Adams, AL Carter, ...
Los Alamos National Lab.(LANL), Los Alamos, NM (United States), 2017
2017
Adaptive sampling for alchemical free energy calculations and applications for drug design
HE Bruce Macdonald, DA Rufa, PB Grinaway, JD Chodera
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