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

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.


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

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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



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