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Linear-Scaling Soft Core Scheme for Alchemical Free Energy Calculations

✍ Scribed by Buelens, Floris P.; Seeliger, Daniel; de Groot, Bert L.; Grubmueller, Helmut

Book ID
119207799
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
33 KB
Volume
100
Category
Article
ISSN
0006-3495

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πŸ“œ SIMILAR VOLUMES

Linear-scaling soft-core scheme for alch
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## Abstract Alchemical free energy calculations involving the removal or insertion of atoms into condensed phase systems generally make use of soft‐core scaling of nonbonded interactions, designed to circumvent numerical instabilities that arise from weakly interacting β€œhard” atoms in close proximi

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The fields of rational drug design and protein engineering benefit from accurate free energy calculations based on molecular dynamics simulations. A thermodynamic integration scheme is often used to calculate changes in the free energy of a system by integrating the change of the system's Hamiltonia