Zobrazeno 1 - 9
of 9
pro vyhledávání: '"Jeffrey Potoff"'
Accurate determination of solvation free energies of neutral organic compounds from first principles
Autor:
Leonid Pereyaslavets, Ganesh Kamath, Oleg Butin, Alexey Illarionov, Michael Olevanov, Igor Kurnikov, Serzhan Sakipov, Igor Leontyev, Ekaterina Voronina, Tyler Gannon, Grzegorz Nawrocki, Mikhail Darkhovskiy, Ilya Ivahnenko, Alexander Kostikov, Jessica Scaranto, Maria G. Kurnikova, Suvo Banik, Henry Chan, Michael G. Sternberg, Subramanian K. R. S. Sankaranarayanan, Brad Crawford, Jeffrey Potoff, Michael Levitt, Roger D. Kornberg, Boris Fain
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-7 (2022)
Theoretical estimations of solvation free energy by continuum solvation models are generally not accurate. Here the authors report a polarizable force field fitted entirely to first-principles calculations for the estimation of free energy of solvati
Externí odkaz:
https://doaj.org/article/196a3e9a85954eee90c95898bb4c8175
Autor:
Younes Nejahi, Mohammad Soroush Barhaghi, Jason Mick, Brock Jackman, Kamel Rushaidat, Yuanzhe Li, Loren Schwiebert, Jeffrey Potoff
Publikováno v:
SoftwareX, Vol 9, Iss , Pp 20-27 (2019)
GPU Optimized Monte Carlo (GOMC) is open-source software for simulating molecular systems using the Metropolis Monte Carlo algorithm. It supports simulations in a variety of ensembles, which include canonical, isothermal–isobaric, grand canonical,
Externí odkaz:
https://doaj.org/article/4a046e4bbe4a43049a620b38eaf49482
Publikováno v:
SoftwareX, Vol 13, Iss , Pp 100627- (2021)
Major updates in version 2.70 of GOMC include new Monte Carlo moves to enhance the sampling of phase space, such as Molecular Exchange Monte Carlo (MEMC), configurational-bias for molecules that contain rings, the crankshaft move, and a force/torque-
Externí odkaz:
https://doaj.org/article/5417a4ef5dc749c8b45ae0a5d291be6e
Autor:
Mohammad Soroush Barhaghi, Brad Crawford, Gregory Schwing, David J. Hardy, John E. Stone, Loren Schwiebert, Jeffrey Potoff, Emad Tajkhorshid
Publikováno v:
Journal of Chemical Theory and Computation. 18:4983-4994
py-MCMD, an open-source Python software, provides a robust workflow layer that manages communication of relevant system information between the simulation engines NAMD and GOMC and generates coherent thermodynamic properties and trajectories for anal
Autor:
Ioannis Economou, Jeffrey Potoff
Publikováno v:
Fluid Phase Equilibria. 498:160
Publikováno v:
Industrial & Engineering Chemistry Research. 52:73-82
The interface between the polymer and nanoparticle (NP) plays a key role in the introduction of superior properties and new functionalities into nanocoatings. Computationally, the interfacial phenomena can be studied effectively through molecular mod
Autor:
Gang Ren, Lei Zhang, Bhanu P. Jena, Mzia G Zhvania, Charles W. Manke, Jin Sook Lee, Leah Shin, Nato Kotaria, Jeffrey Potoff, Won Jin Cho
Publikováno v:
Journal of Cellular and Molecular Medicine
Since the discovery and implication of N-ethylmaleimide-sensitive factor (NSF)-attachment protein receptor (SNARE) proteins in membrane fusion almost two decades ago, there have been significant efforts to understand their involvement at the molecula
Autor:
Kamath, G., Jeffrey Potoff
Publikováno v:
Scopus-Elsevier
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::7a752387ec4e7a8818f5ffccfe091d66
http://www.scopus.com/inward/record.url?eid=2-s2.0-33646720555&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-33646720555&partnerID=MN8TOARS
Publikováno v:
Scopus-Elsevier
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::2f8752bf7beb6e289546a62d71bc5eb2
http://www.scopus.com/inward/record.url?eid=2-s2.0-85054676544&partnerID=MN8TOARS
http://www.scopus.com/inward/record.url?eid=2-s2.0-85054676544&partnerID=MN8TOARS