Published February 28, 2024 | Version 1
Dataset Open

Saccharide simulations comparing CHARMM36, CHARMM36-NBFIX, and prosECCo75 force fields, part 1/3

Authors/Creators

  • 1. ROR icon Central European Institute of Technology – Masaryk University
  • 2. ROR icon Czech Academy of Sciences, Institute of Organic Chemistry and Biochemistry

Description

To cite: Nencini, R. et al. Effective Inclusion of Electronic Polarization Improves the Description of Electrostatic Interactions: The prosECCo75 Biomolecular Force Field. J. Chem. Theory Comput. 2024, 20, 17, 7546–7559. DOI: 10.1021/acs.jctc.4c00743

Osmotic coefficient predictions from molecular dynamics simulations of D-galacturonic acid-sodium solutions

Files

Files (25.6 GB)

Name Size
md5:f440de0f2dd198436b6fa2c1f3bb229c
25.6 GB Download