Search

Categories

Biological and Medicinal Chemistry

(1)

Theoretical and Computational Chemistry

(4)

Content Types

Working Paper

(4)

Published Date

Last 3 years

(4)

Last 12 months

(1)

Last 6 months

(1)

Keywords

Authors

Owen Madin

4 results in Authors: Owen Madin

Theoretical and Computational Chemistry

Using physical property surrogate models to perform multi-fidelity global optimization of force field parameters

Owen Madin, Michael Shirts

Version 2 posted 09 December 2022

371

Downloads

Theoretical and Computational Chemistry

Improving force field accuracy by training against condensed phase mixture properties

Simon Boothroyd, Owen Madin, David Mobley, Lee-Ping Wang, John Chodera, Michael Shirts

Version 3 posted 15 April 2022

787

Downloads

Theoretical and Computational Chemistry

Development and Benchmarking of Open Force Field 2.0.0 — the Sage Small Molecule Force Field

Simon Boothroyd, Pavan Kumar Behara, Owen Madin, David Hahn, Hyesu Jang, Vytautas Gapsys, Jeffrey Wagner, Joshua Horton, David Dotson, Matthew Thompson, Jessica Maat, Trevor Gokey, Lee-Ping Wang, Daniel Cole, Michael Gilson, John Chodera, Christopher Bayly, Michael Shirts, David Mobley

Version 2 posted 10 January 2023

1,487

Downloads

2

Citations

Theoretical and Computational Chemistry

OPLS5: Addition of Polarizability and Improved Treatment of Metals

Wolfgang Damm, Steven Dajnowicz, Delaram Ghoreishi, Yalun Yu, Karthik Ganeshan, Owen Madin, Benjamin Rudshteyn, Rui Hu, Meng Wu, Yi Shang, Steven Albanese, Yefen Zou, Min Ye, Zachary Johnson, Michael Trzoss, Salma Rafi, Kanishk Kapilashrami, Noureldin Saleh, Phani Ghanakota, Yan Zhang, Jared Sampson, Wei Chen, Lingle Wang, Markus Dahlgren, Ellery Russell, Abba Leffler, Robert Abel, Richard Friesner, Edward Harder

Version 1 posted 13 August 2024

1,114

Downloads

1

Citations