Prediction of octanol-water partition coefficients for the SAMPL6- molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force … S Fan, BI Iorga, O Beckstein
Journal of Computer-Aided Molecular Design, 1-18, 0
43 Zinc binding alters the conformational dynamics and drives the transport cycle of the cation diffusion facilitator YiiP M Lopez-Redondo, S Fan, A Koide, S Koide, O Beckstein, DL Stokes
Journal of General Physiology 153 (8), e202112873, 2021
17 * 2021 PMDA-Parallel Molecular Dynamics Analysis S Fan, M Linke, I Paraskevakos, RJ Gowers, M Gecht, O Beckstein
14 2019 Precise force-field-based calculations of octanol-water partition coefficients for the SAMPL7 molecules S Fan, H Nedev, R Vijayan, BI Iorga, O Beckstein
Journal of computer-aided molecular design 35 (7), 853-870, 2021
10 2021 Energy coupling and stoichiometry of Zn2+/H+ antiport by the prokaryotic cation diffusion facilitator YiiP A Hussein, S Fan, M Lopez-Redondo, I Kenney, X Zhang, O Beckstein, ...
Elife 12, RP87167, 2023
4 2023 Inferring the transport stoichiometry of the proton/zinc transporter YiiP from microscale thermophoresis and simulations S Fan, AK Hussein, IM Kenney, DL Stokes, O Beckstein
Biophysical Journal 122 (3), 530a, 2023
2023 The role of zinc binding sites in the cation diffusion facilitator YiiP AK Hussein, ML Lopez-Redondo, S Fan, X Zhang, O Beckstein, ...
Biophysical Journal 122 (3), 530a, 2023
2023 Thermodynamically consistent stochastic models for active transmembrane transport processes O Beckstein, IM Kenney, N Awtrey, S Fan
Biophysical journal 122 (3), 33a, 2023
2023 Mechanism of Ph-Dependent Zn2+ Binding in the Zinc Transporter Protein YiiP S Fan
Arizona State University, 2023
2023 Automated Analysis of Conformational Flexibility in Small Molecules Using SAMPL7 Physical Properties Challenge Datasets from Alchemical Free Energy Simulations with MDPO C Duckworth, S Fan, A Lescoulie, B Iorga, O Beckstein
Four Corners Section 2022 Meeting, 2022
2022 A plausible model for the outward-facing conformation of YiiP and its transport mechanism S Fan, DL Stokes, O Beckstein
Biophysical Journal 121 (3), 252a-253a, 2022
2022 Elucidation of Zn2+ Binding in the Zn2+/H+ Antiporter YiiP S Fan, M Lopez-Redondo, DL Stokes, O Beckstein
Biophysical Journal 120 (3), 72a, 2021
2021 Role of Individual Zinc Binding Sites in the Cation Diffusion Facilitator YIIP ML Lopez, A Koide, LN Aponte, S Fan, O Beckstein, JM Arguello, S Koide, ...
Biophysical Journal 120 (3), 104a, 2021
2021 Highlights from recent SAMPL participations H Nedev, S Fan, IM Kenney, O Beckstein, B Iorga
16th German Conference on Cheminformatics and SAMPL Satellite Workshop …, 2020
2020 Molecular Mechanism of Alternating-access Transport in a Sodium/Proton Antiporter O Beckstein, IM Kenney, C Zhang, F Naughton, R Sexton, S Fan, ...
Biophysical Journal 118 (3), 19a, 2020
2020 Prediction of octanol-water partition coefficients for the SAMPL6 molecules using molecular dynamics simulations with OPLS-AA, AMBER and CHARMM force fields S Fan, O Beckstein, B Iorga
Bulletin of the American Physical Society 64, 2019
2019 Parallel Density and Root-Mean-Square Analyses in MDAnalysis N Awtrey, S Fan, O Beckstein
Bulletin of the American Physical Society 64, 2019
2019