TUTCRIS

TY - JOUR

T1 - Importance of the ion-pair interactions in the OPEP coarse-grained force field

T2 - Parametrization and validation

AU - Sterpone, Fabio

AU - Nguyen, Phuong H.

AU - Kalimeri, Maria

AU - Derreumaux, Philippe

N1 - EXT="Kalimeri, Maria"

PY - 2013/10/8

Y1 - 2013/10/8

N2 - We have derived new effective interactions that improve the description of ion pairs in the Optimized Potential for Efficient protein structure Prediction (OPEP) coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all-atom simulations by targeting the radial distribution function of the distance between the center of mass of the side chains. The new potentials have stabilities, and number of ion pairs. Our modeling, by refining the packing of the charged amino acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions. (Figure Presented)

AB - We have derived new effective interactions that improve the description of ion pairs in the Optimized Potential for Efficient protein structure Prediction (OPEP) coarse-grained force field without introducing explicit electrostatic terms. The iterative Boltzmann inversion method was used to extract these potentials from all-atom simulations by targeting the radial distribution function of the distance between the center of mass of the side chains. The new potentials have stabilities, and number of ion pairs. Our modeling, by refining the packing of the charged amino acids, impacts the stability of secondary structure motifs and the population of intermediate states during temperature folding/unfolding; it also improves the aggregation propensity of peptides. The new version of the OPEP force field has the potentiality to describe more realistically a large spectrum of situations where salt-bridges are key interactions. (Figure Presented)

UR - http://www.scopus.com/inward/record.url?scp=84891948959&partnerID=8YFLogxK

U2 - 10.1021/ct4003493

DO - 10.1021/ct4003493

M3 - Article

VL - 9

SP - 4574

EP - 4584

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

SN - 1549-9618

IS - 10

ER -