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Efficient molecular dynamics using geodesic integration and solvent–solute splitting
Work
Year: 2016
Type: article
Abstract: We present an approach to Langevin dynamics in the presence of holonomic constraints based on decomposition of the system into components representing geodesic flow, constrained impulse and constraine... more
Source: Proceedings of the Royal Society A Mathematical Physical and Engineering Sciences
Authors Benedict Leimkuhler, Charles H. Matthews
Institutions Maxwell Institute for Mathematical Sciences, University of Edinburgh, University of Chicago
Cites: 62
Cited by: 82
Related to: 10
FWCI: 3.8
Citation percentile (by year/subfield): 100
Topic: Protein Structure and Dynamics
Subfield: Molecular Biology
Field: Biochemistry, Genetics and Molecular Biology
Domain: Life Sciences
Open Access status: hybrid
APC paid (est): $2,258
Funders U.S. Department of Energy, Engineering and Physical Sciences Research Council
Grant IDS Advance Scientific Computing Research program with, SI2 Project EP/K039512/1, Extensible Toolkit for A