Given the wide and fundamental roles proteins play in cells, as well as their potential medical and industrial applications, a detailed understanding of the relationships between sequence, structure, dynamics, and function is of critical importance. Molecular models are required to solve this problem, as well as models of the associated conformational spaces. One of the most challenging aspects of modeling these vast ensembles is the computer power required to carry out the requisite simulations. Reduced solvent models, and particularly a class referred to as implicit solvent models, have been developed extensively; however, they make many assumptions and approximations that are likely to affect accuracy. Here, several implicit solvent mo...
Several simulation methods are currently in use to study peptide and protein folding. They can be cl...
This project aims to develop a new implicit solvent model that enables rapid and accurate exploratio...
Solvation is a fundamental driving force in many biological processes including biomolecular recogni...
We investigate the effect of solvent models on the computed thermodynamics of protein folding. Atomi...
In the protein folding problem, solvent-mediated forces are commonly represented by intra-chain pair...
In the protein folding problem, solvent-mediated forces are commonly represented by intra-chain pair...
The development of accurate implicit solvation models with low computational cost is essential for a...
AbstractIncreasingly complex schemes for representing solvent effects in an implicit fashion are bei...
A library, implementing the AGBNP2 [1, 2] implicit solvent model that was developed within PRACE-2IP...
In this study several commonly used implicit solvent models are compared with respect to their accur...
In this study several commonly used implicit solvent models are compared with respect to their accur...
Biomolecular recognition, the nexus of individual molecules and function, and solvation, the medium ...
Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It ...
The millisecond time scale needed for molecular dynamics simulations to approach the quantitative st...
Description of implicit solvent model The solvent accessible surface area (SASA) model has been deve...
Several simulation methods are currently in use to study peptide and protein folding. They can be cl...
This project aims to develop a new implicit solvent model that enables rapid and accurate exploratio...
Solvation is a fundamental driving force in many biological processes including biomolecular recogni...
We investigate the effect of solvent models on the computed thermodynamics of protein folding. Atomi...
In the protein folding problem, solvent-mediated forces are commonly represented by intra-chain pair...
In the protein folding problem, solvent-mediated forces are commonly represented by intra-chain pair...
The development of accurate implicit solvation models with low computational cost is essential for a...
AbstractIncreasingly complex schemes for representing solvent effects in an implicit fashion are bei...
A library, implementing the AGBNP2 [1, 2] implicit solvent model that was developed within PRACE-2IP...
In this study several commonly used implicit solvent models are compared with respect to their accur...
In this study several commonly used implicit solvent models are compared with respect to their accur...
Biomolecular recognition, the nexus of individual molecules and function, and solvation, the medium ...
Implicit solvation is a mean force approach to model solvent forces acting on a solute molecule. It ...
The millisecond time scale needed for molecular dynamics simulations to approach the quantitative st...
Description of implicit solvent model The solvent accessible surface area (SASA) model has been deve...
Several simulation methods are currently in use to study peptide and protein folding. They can be cl...
This project aims to develop a new implicit solvent model that enables rapid and accurate exploratio...
Solvation is a fundamental driving force in many biological processes including biomolecular recogni...