Enhanced conformational sampling of carbohydrates by Hamiltonian replica-exchange simulation

Influence of 8-Oxoguanosine on the Fine Structure of DNA Studied with Biasing-Potential Replica Exchange Simulations

(2013) Mahmut Kara et al.   BIOPHYSICAL JOURNAL

Carbohydrates and Immunology: Synthetic Oligosaccharide Antigens for Vaccine Formulation

(2011) Laura Morelli et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Molecular Dynamics Simulations of CXCL-8 and Its Interactions with a Receptor Peptide, Heparin Fragments, and Sulfated Linked Cyclitols

(2011) Neha S. Gandhi et al.   Journal of Chemical Information and Modeling

Conformational properties of glucose-based disaccharides investigated using molecular dynamics simulations with local elevation umbrella sampling

(2010) Lovorka Perić-Hassler et al.   CARBOHYDRATE RESEARCH

Application of biasing-potential replica-exchange simulations for loop modeling and refinement of proteins in explicit solvent

(2010) Srinivasaraghavan Kannan et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The (α-1,6) glycosidic bond of isomaltose: a tricky system for theoretical conformational studies

(2009) Fábio Javaroni et al.   CARBOHYDRATE RESEARCH

Systematic probing of an atomic charge set of sialic acid disaccharides for the rational molecular modeling of avian influenza virus based on molecular dynamics simulations

(2009) Youngjin Choi et al.   CARBOHYDRATE RESEARCH

Can current force fields reproduce ring puckering in 2-O-sulfo-α-l-iduronic acid? A molecular dynamics simulation study

(2009) Neha S. Gandhi et al.   CARBOHYDRATE RESEARCH

The intrinsic conformation of a Lewis antigen: The Lewis×trisaccharide

(2009) Zheng Su et al.   CHEMICAL PHYSICS LETTERS

Free energy calculations of glycosaminoglycan–protein interactions

(2009) Neha S Gandhi et al.   GLYCOBIOLOGY

Enhanced conformational sampling of nucleic acids by a new Hamiltonian replica exchange molecular dynamics approach

(2009) Jeremy Curuksu et al.   JOURNAL OF CHEMICAL PHYSICS

The Structure of Glycosaminoglycans and their Interactions with Proteins

(2008) Neha S. Gandhi et al.   Chemical Biology & Drug Design

Conformational Domino Effect in Saccharides: A Prediction from Alkyl β-(1→6)-Diglucopyranosides

(2008) Alfredo Roën et al.   JOURNAL OF ORGANIC CHEMISTRY

Folding simulations of Trp-cage mini protein in explicit solvent using biasing potential replica-exchange molecular dynamics simulations

(2008) Srinivasaraghavan Kannan et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS