Reoptimized interaction parameters for the peptide-backbone model compound N-methylacetamide in the GROMOS force field: Influence on the folding properties of two beta-peptides in methanol

Temperature Dependence of the Dielectric Permittivity of Acetic Acid, Propionic Acid and Their Methyl Esters: A Molecular Dynamics Simulation Study

(2012) Sereina Riniker et al.   CHEMPHYSCHEM

Definition and testing of the GROMOS force-field versions 54A7 and 54B7

(2011) Nathan Schmid et al.   EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS

On the Calculation of the Dielectric Permittivity and Relaxation of Molecular Models in the Liquid Phase

(2011) Sereina Riniker et al.   Journal of Chemical Theory and Computation

New Interaction Parameters for Oxygen Compounds in the GROMOS Force Field: Improved Pure-Liquid and Solvation Properties for Alcohols, Ethers, Aldehydes, Ketones, Carboxylic Acids, and Esters

(2011) Bruno A. C. Horta et al.   Journal of Chemical Theory and Computation

Validation of the GROMOS 54A7 Force Field with Respect to β-Peptide Folding

(2011) Wei Huang et al.   Journal of Chemical Theory and Computation

The effect of using a polarizable solvent model upon the folding equilibrium of different β-peptides

(2011) Zhixiong Lin et al.   MOLECULAR PHYSICS

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

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

Enhanced Conformational Sampling in Molecular Dynamics Simulations of Solvated Peptides: Fragment-Based Local Elevation Umbrella Sampling

(2010) Halvor S. Hansen et al.   Journal of Chemical Theory and Computation

Ball-and-Stick Local Elevation Umbrella Sampling: Molecular Simulations Involving Enhanced Sampling within Conformational or Alchemical Subspaces of Low Internal Dimensionalities, Minimal Irrelevant Volumes, and Problem-Adapted Geometries

(2010) Halvor S. Hansen et al.   Journal of Chemical Theory and Computation

Molecular dynamics simulations of N-methylacetamide (NMA) in water by the ABEEM/MM model

(2009) Ping Qian et al.   CANADIAN JOURNAL OF CHEMISTRY

Rapid Prediction of the Hydrogen Bond Cooperativity in N-methylacetamide Chains

(2009) Xiao-Nan Jiang et al.   CHEMPHYSCHEM

Using the local elevation method to construct optimized umbrella sampling potentials: Calculation of the relative free energies and interconversion barriers of glucopyranose ring conformers in water

(2009) Halvor S. Hansen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ensemble of Transition State Structures for the Cis−Trans Isomerization ofN-Methylacetamide

(2009) Yves A. Mantz et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Acoustic, viscometric and volumetric properties of binary mixtures of N-methylacetamide with some aliphatic mono and di alkyl amines at T = 308.15 K

(2009) B. Ranjith Kumar et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

Re-Evaluation of the Reported Experimental Values of the Heat of Vaporization of N-Methylacetamide

(2008) Alexander D. MacKerell et al.   Journal of Chemical Theory and Computation

Refining the description of peptide backbone conformations improves protein simulations using the GROMOS 53A6 force field

(2008) Zanxia Cao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Understanding the Dielectric Properties of Liquid Amides from a Polarizable Force Field

(2008) Edward Harder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

All-atom simulation and excess properties study on intermolecular interactions of amide–water system

(2007) Rong Zhang et al.   JOURNAL OF MOLECULAR STRUCTURE