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Data Files for Mapping the Conformational Free Energy of Aspartic Acid in the Gas Phase and in Aqueous Solution

dataset
posted on 13.09.2021, 18:33 authored by Federico Comitani, Kevin Rossi, Maria Eugenia Sanz Gonzalez, Carla Molteni, Michele Ceriotti
The data are divided in sub-projects where different systems were simulated with different force fields. CHARMM_: simulations run with the CHARMM36 force field AMBER_: simulations run with the AMBER FF99SB-ILDN force field OPLS_: simulations run with the OPLS-AA force field Conformations_: ab initio (DFT-B3LYP & MP2) calculations on selected conformers _NV.tar.gz: simulations of neutral Asp in vacuo _ZW.tar.gz: simulations of zwitterionic Asp in water _NW.tar.gz: simulations of neutral Asp in water _ZV.tar.gz: simulations of zwitterionic Asp in vacuo The simulations using force fields were run with the NAMD 2.9 molecular dynamics package and the metadynamics PLUMED 1.3 plug-in. Ab initio geometry optimization and single point calculations were run with Gaussian 09. For a full description of the data files please see the accompanying ReadMe file.

Funding

EPSRC UK National Service for Computational Chemistry Software (NSCCS) Project ID CHEM749

Support for the UKCP consortium

Engineering and Physical Sciences Research Council

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History

Data collection from date

2013-01-10

Data collection to date

2016-04-30

Collection method

Molecular dynamics and metadynamics simulations obtained with NAMD 2.9 and PLUMED 1.3 plug-in. Ab initio geometry optimizations and single point calculations obtained with Gaussian 09

Language

English

Copyright owner

Federico Comitani, King's College London; Kevin Rossi, King's College London; Maria Eugenia Sanz, King's College London; Carla Molteni, King’s College London; Michele Ceriotti, École Polytechnique Fédérale de Lausanne