✦ LIBER ✦

Molecular dynamics simulation and quantum mechanical calculations on α-d-N-acetylneuraminic acid

✍ Scribed by Thanu R.K. Priyadarzini; Balakrishnan Subashini; Jeyasigamani F.A. Selvin; Kasinadar Veluraja

Book ID: 113515493
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 650 KB
Volume: 351
Category: Article
ISSN: 0008-6215
DOI: 10.1016/j.carres.2012.01.015

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Conformation dynamics in peptides: quant

Conformation dynamics in peptides: quantum chemical calculations and molecular dynamics simulations on N-acetylalanyl-N'-methylamide

✍ Kerstin Rommel-Möhle; Hans-Jörg Hofmann 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 644 KB

Dynamic structures of phosphodiesterase-

Dynamic structures of phosphodiesterase-5 active site by combined molecular dynamics simulations and hybrid quantum mechanical/molecular mechanical calculations

✍ Ying Xiong; Hai-Ting Lu; Chang-Guo Zhan 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 511 KB

## Abstract Various quantum mechanical/molecular mechanical (QM/MM) geometry optimizations starting from an x‐ray crystal structure and from the snapshot structures of constrained molecular dynamics (MD) simulations have been performed to characterize two dynamically stable active site structures o

Solvation response in water: a study bas

Solvation response in water: a study based on molecular dynamics simulations and quantum mechanical calculations

✍ Francesca Ingrosso; Alessandro Tani; Jacopo Tomasi 📂 Article 📅 2005 🏛 Elsevier Science 🌐 English ⚖ 356 KB

In this work, we present a way to exploit the data from molecular dynamics (MD) simulations in order to obtain the solvation response in polar solvents. We show how simulations of SPC/E water can be used in combination with a continuum model for solvation dynamics which allows a molecular, quantum m

Molecular dynamics simulations and quant

Molecular dynamics simulations and quantum chemical calculations on β-cyclodextrin spironolactone complex

✍ Philipp Weinzinger; Petra Weiss-Greiler; Walter Snor; Helmut Viernstein; Peter W 📂 Article 📅 2007 🏛 Springer Netherlands 🌐 English ⚖ 192 KB

Investigation of the acylation mechanism

Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation

✍ Smriti Sharma; Pradipta Bandyopadhyay 📂 Article 📅 2011 🏛 Springer-Verlag 🌐 English ⚖ 444 KB

Atomistic insight into chondroitin-6-sul

Atomistic insight into chondroitin-6-sulfate glycosaminoglycan chain through quantum mechanics calculations and molecular dynamics simulation

✍ G. Cilpa; M. T. Hyvönen; A. Koivuniemi; M.-L. Riekkola 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 562 KB

## Abstract Chondroitin‐6‐sulfate (C6S) is a glycosaminoglycan (GAG) constituent in the extracellular matrix, which participates actively in crucial biological processes, as well as in various pathological conditions, such as atherosclerosis and cancer. Molecular interactions involving the C6S chai