104 citations · 132 across the 2 of their papers we have counts for
Showing 2019Show all
2 papers · 1 filter
physics.chem-ph2019★ 28 cited
Enhancing automated reaction discovery with boxed molecular dynamics in energy space
Rafael A. Jara-Toro, Gustavo A. Pino, David R. Glowacki +2
The rare event acceleration method BXDE is interfaced in the present work with the automated reaction discovery method AutoMeKin. To test the efficiency of the combined AutoMeKin-B…
physics.chem-ph2019★ 104 cited
Interactive molecular dynamics in virtual reality from quantum chemistry to drug binding: An open-source multi-person framework
Michael O'Connor, Simon J. Bennie, Helen M. Deeks +7
As molecular scientists have made progress in their ability to engineer nano-scale molecular structure, we are facing new challenges in our ability to engineer molecular dynamics (…