Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Jacob I. Monroe"'
Publikováno v:
The Journal of Chemical Physics. 158
We introduce Gaussian Process Regression (GPR) as an enhanced method of thermodynamic extrapolation and interpolation. The heteroscedastic GPR models that we introduce automatically weight provided information by its estimated uncertainty, allowing f
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c8a891ca2af8553a71f90b22b44d8717
https://doi.org/10.1063/5.0148488
https://doi.org/10.1063/5.0148488
Autor:
Jacob I. Monroe, Vincent K. Shen
Publikováno v:
Journal of Chemical Theory and Computation. 18:3622-3636
Discovering meaningful collective variables for enhancing sampling, via applied biasing potentials or tailored MC move sets, remains a major challenge within molecular simulation. While recent studies identifying collective variables with variational
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::597c85f0d3d829ef5d657a9d0064f76d
https://doi.org/10.1021/acs.jctc.2c00110
https://doi.org/10.1021/acs.jctc.2c00110
Autor:
Jacob I. Monroe, Vincent K. Shen
Publikováno v:
The Journal of chemical physics. 157(9)
Variational autoencoders (VAEs) are rapidly gaining popularity within molecular simulation for discovering low-dimensional, or latent, representations, which are critical for both analyzing and accelerating simulations. However, it remains unclear ho
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eae0a9786c22ae153c269bf8c9a491e9
https://pubmed.ncbi.nlm.nih.gov/36075702
https://pubmed.ncbi.nlm.nih.gov/36075702
Autor:
Audra DeStefano, Rachel A. Segalman, Nick Sherck, M. Scott Shell, Sally Jiao, Songi Han, Mikayla Barry, Thomas M. Casey, Jacob I. Monroe
Publikováno v:
Macromolecules. 54:5011-5021
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::53a5b760aa0e50891446d43ccce3a68b
https://doi.org/10.1021/acs.macromol.1c00550
https://doi.org/10.1021/acs.macromol.1c00550
Publikováno v:
Journal of Computer-Aided Molecular Design. 34:641-646
The decoupling approach to solvation free energy calculations requires scaling the interactions between the solute and the solution with all intramolecular interactions preserved. This paper reports a new procedure that makes it possible to these cal
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8d269a85daac5e57c4b367004433b7d4
https://doi.org/10.1007/s10822-020-00303-3
https://doi.org/10.1007/s10822-020-00303-3
Autor:
Hyunjin Moon, Ryan P. Collanton, Jacob I. Monroe, Thomas M. Casey, M. Scott Shell, Songi Han, Susannah L. Scott
Publikováno v:
Journal of the American Chemical Society. 144(4)
At aqueous interfaces, the distribution and dynamics of adsorbates are modulated by the behavior of interfacial water. Hydration of a hydrophobic surface can store entropy via the ordering of interfacial water, which contributes to the Gibbs energy o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::387eca676bd01cf4dc7744e7f9bd60e0
https://pubmed.ncbi.nlm.nih.gov/35041412
https://pubmed.ncbi.nlm.nih.gov/35041412
Autor:
Sally Jiao, R. Justin Davis, Dennis Robinson Brown, Jacob I. Monroe, M. Scott Shell, Lynn E. Katz
Publikováno v:
Proc Natl Acad Sci U S A
Proceedings of the National Academy of Sciences of the United States of America, vol 118, iss 1
Proceedings of the National Academy of Sciences of the United States of America, vol 118, iss 1
Performance of membranes for water purification is highly influenced by the interactions of solvated species with membrane surfaces, including surface adsorption of solutes upon fouling. Current efforts toward fouling-resistant membranes often pursue
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7ada9a4dd34fd915f5e6ba7ff67a110e
https://pubmed.ncbi.nlm.nih.gov/33384327
https://pubmed.ncbi.nlm.nih.gov/33384327
Autor:
Dennis Robinson-Brown, Mikayla Barry, Ethan J. Crumlin, Audra DeStefano, Pinar Aydogan Gokturk, M. Scott Shell, Jacob I. Monroe, Thomas E. Webber, Sally Jiao, Songi Han
Publikováno v:
Annual review of chemical and biomolecular engineering. 11
The properties of water on both molecular and macroscopic surfaces critically influence a wide range of physical behaviors, with applications spanning from membrane science to catalysis to protein engineering. Yet, our current understanding of water
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b6725b6e788a0b102d4b83d335e03d9f
https://pubmed.ncbi.nlm.nih.gov/32169001
https://pubmed.ncbi.nlm.nih.gov/32169001
Autor:
M. Scott Shell, Jacob I. Monroe
Publikováno v:
The Journal of chemical physics. 151(9)
A tetrahedral structure resulting from hydrogen bonding is a hallmark of liquid water and plays a significant role in determining its unique thermophysical properties. This water feature has helped understand anomalous properties and physically inter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d70ed14fefdb2a5965258a574583d5b2
https://pubmed.ncbi.nlm.nih.gov/31492058
https://pubmed.ncbi.nlm.nih.gov/31492058
Autor:
David L. Mobley, Heather B. Mayes, Justin B. Gilmer, Samarjeet Prasad, Jacob I. Monroe, Daniel M. Zuckerman, Efrem Braun
Publikováno v:
Living Journal of Computational Molecular Science. 1
This document provides a starting point for approaching molecular simulations, guiding beginning practitioners to what issues they need to know about before and while starting their first simulations, and why those issues are so critical. This docume
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b694447b793df1587376221838ea667
https://doi.org/10.33011/livecoms.1.1.5957
https://doi.org/10.33011/livecoms.1.1.5957