title: Improving the description of salt bridge strength and geometry in a Generalized Born model.
abstract: The Generalized Born (GB) solvent model is widely used in molecular dynamics simulations because it can be less computationally expensive and it samples conformational changes more efficiently than explicit solvent simulations. Meanwhile, great efforts have been made in the past to improve its precision and accuracy. Previous studies have shown that reducing intrinsic GB radii of some hydrogen atoms would improve AMBER GB-HCT solvent model's accuracy on salt bridges. Here we present our finding that similar correction also shows dramatic improvement for the AMBER GB-OBC solvent model. Potential of mean force and cluster analysis for small peptide replica exchange molecular dynamics simulations suggested that new radii GB simulation with ff99SB/GB-OBC corrected salt bridge strength and achieved significantly higher geometry similarity with TIP3P simulation. Improved performance in 60 ns HIV-1 protease GB simulation further validated this approach for large systems.
authors.affiliation: Graduate Program in Molecular and Cellular Biology, Stony Brook University, Stony Brook, NY 11794, USA. mirandaisbest@gmail.com
authors.forename: Yi
authors.initials: Y
authors.lastname: Shang
authors.forename: Hai
authors.initials: H
authors.lastname: Nguyen
authors.forename: Lauren
authors.initials: L
authors.lastname: Wickstrom
authors.forename: Asim
authors.initials: A
authors.lastname: Okur
authors.forename: Carlos
authors.initials: C
authors.lastname: Simmerling
mesh_terms: D016000:Cluster Analysis; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D010455:Peptides / Q000737:chemistry* / Q000235:genetics; D011487:Protein Conformation; D012492:Salts / Q000737:chemistry; D012997:Solvents / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D010455:Peptides; D012492:Salts; D012997:Solvents; D014867:Water