A central partition of molecular conformational space. I. Basic structures
Jacques Gabarro-Arpa
Abstract
On the basis of empirical evidence from molecular dynamics simulations, molecular conformational space can be described by means of a partition of central conical regions characterized by the dominance relations between cartesian coordinates. This work presents a geometric and combinatorial description of this structure.
Create a lesson
Related papers
How durable are high-performance racing shoes?
Jeremy A. McCulloch, Ellen Kuhl
Correlation-Free Transition Path Sampling through Shooting Point Generation Guided by Committor Learning
Maximilian Negedly, Sebastian Falkner, Alessandro Coretti et al.
Exergy-Anergy Representation of Turbomachine Performance Characteristics
Tihomir Varchev, Yiwen Yuan, Tobias Schateikis et al.
Mollified-sharp decomposition: a probabilistic regularization of parametric POD for shock-bearing flows
Oliver T. Schmidt
Load balancing for adaptive-precision interatomic potentials in materials science
David Immel, Godehard Sutmann
Braided endovascular implants for intracranial aneurysms: mechanics, hemodynamics, and clinical translation
Ratnadeep Pramanik, Duygu Dengiz, Mariya S. Pravdivtseva et al.