Simulation methods and molecular interactions: challenges and opportunities
Tipus de documentText en actes de congrés
Data publicació2020
EditorBarcelona Supercomputing Center
Condicions d'accésAccés obert
Tots els drets reservats. Aquesta obra està protegida pels drets de propietat intel·lectual i
industrial corresponents. Sense perjudici de les exempcions legals existents, queda prohibida la seva
reproducció, distribució, comunicació pública o transformació sense l'autorització del titular dels drets
Abstract
Nowadays, the computer simulation methods are powerful tools to understand and to
predict the macroscopic properties of matter from molecular interactions.
The trajectory of molecules in a molecular dynamics are generated by solving Newton´s
equations of motions coupled to thermostat and barostats. In this talk I will describe
methods to develop effcient algorithms of molecular dynamics simulations by using
the Liouville formalism of clasical mechanics. The force field parameters are the key
ingredients to be able to reproduce the experimental information. I will evaluate and
discuss the weaknesses of well known force fields such as TraPPE-UA, OPLS/AA and
CHARMM in simulations of liquids with several components and phases. I will present
a new strategy, that include electronic structure calculations, to develop force fields
that improve the agreement with experimental data. Applications will cover the use of
cocrystals and ionic liquids to increase solubility of drugs in water and the simulation of
solvents that are used in lithium ion batteries to storage energy.
CitacióAlejandre, J. Simulation methods and molecular interactions: challenges and opportunities. A: . Barcelona Supercomputing Center, 2020, p. 39-40.
Fitxers | Descripció | Mida | Format | Visualitza |
---|---|---|---|---|
BSC_SORS_2019-2 ... molecular interactions.pdf | 266,4Kb | Visualitza/Obre | ||
license_rdf.rdf | 1,203Kb | application/rdf+xml; charset=utf-8 | Visualitza/Obre |