Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives

Chitosan Mediated Targeted Drug Delivery System: A Review

(2016) Manish P Patel et al.   JOURNAL OF PHARMACY AND PHARMACEUTICAL SCIENCES

The influence of the hexopyranose ring geometry on the conformation of glycosidic linkages investigated using molecular dynamics simulations

(2015) Wojciech Plazinski et al.   CARBOHYDRATE RESEARCH

Revision of the GROMOS 56A6CARBOforce field: Improving the description of ring-conformational equilibria in hexopyranose-based carbohydrates chains

(2015) Wojciech Plazinski et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hybrid coarse-grained/atomistic model of “chitosan + carbon nanostructures” composites

(2014) Elena L. Kossovich et al.   JOURNAL OF MOLECULAR MODELING

Stabilization of Chitosan Aggregates at the Nanoscale in Solutions in Carbonic Acid

(2014) Marina A. Pigaleva et al.   MACROMOLECULES

Application of Chitosan-Based Nanocarriers in Tumor-Targeted Drug Delivery

(2014) Mohammad Ali Ghaz-Jahanian et al.   MOLECULAR BIOTECHNOLOGY

The dynamics of the conformational changes in the hexopyranose ring: a transition path sampling approach

(2014) Wojciech Plazinski et al.   RSC Advances

Perspective: Coarse-grained models for biomolecular systems

(2013) W. G. Noid   JOURNAL OF CHEMICAL PHYSICS

Chitosan molecular structure as a function of N-acetylation

(2011) Eduardo F. Franca et al.   BIOPOLYMERS

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

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

Is N-acetyl-d-glucosamine a rigid 4C1 chair?

(2011) Benedict M Sattelle et al.   GLYCOBIOLOGY

An Automated Force Field Topology Builder (ATB) and Repository: Version 1.0

(2011) Alpeshkumar K. Malde et al.   Journal of Chemical Theory and Computation

Analysis of Twisting of Cellulose Nanofibrils in Atomistic Molecular Dynamics Simulations

(2011) Sami Paavilainen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Carbohydrate force fields

(2011) B. Lachele Foley et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A reoptimized GROMOS force field for hexopyranose-based carbohydrates accounting for the relative free energies of ring conformers, anomers, epimers, hydroxymethyl rotamers, and glycosidic linkage conformers

(2010) Halvor S. Hansen et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

Investigating the Molecular Basis for the Virulence of Escherichia coli K5 by Nuclear Magnetic Resonance Analysis of the Capsule Polysaccharide

(2009) Charles D. Blundell et al.   JOURNAL OF MOLECULAR MICROBIOLOGY AND BIOTECHNOLOGY

Characterization of Chitin and Chitosan Molecular Structure in Aqueous Solution

(2008) Eduardo F. Franca et al.   Journal of Chemical Theory and Computation

Complete assignments of the 1H and 13C chemical shifts and JH,H coupling constants in NMR spectra of d-glucopyranose and all d-glucopyranosyl-d-glucopyranosides

(2007) Mattias U. Roslund et al.   CARBOHYDRATE RESEARCH