𝔖 Bobbio Scriptorium
✦   LIBER   ✦

The dynamo library for molecular simulations using hybrid quantum mechanical and molecular mechanical potentials

✍ Scribed by Martin J. Field; Marc Albe; Céline Bret; Flavien Proust-De Martin; Aline Thomas

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
235 KB
Volume
21
Category
Article
ISSN
0192-8651

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Finite element interpolation for combine
Finite element interpolation for combined classical/quantum mechanical molecular dynamics simulations
✍ Berweger, Christian D.; van Gunsteren, Wilfred F.; M�ller-Plathe, Florian 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB 👁 1 views

A method is presented to interpolate the potential energy function for a part of a system consisting of a few degrees of freedom, such as a molecule Ž . in solution. The method is based on a modified finite element FE interpolation scheme. The aim is to save computer time when expensive methods such

New Insights into the Jahn–Teller Effect
New Insights into the Jahn–Teller Effect through ab initio Quantum-Mechanical/Molecular-Mechanical Molecular Dynamics Simulations of CuII in Water
✍ Christian F. Schwenk; Bernd M. Rode 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 260 KB 👁 1 views

## Abstract The Cu^II^ hydration shell structure has been studied by means of classical molecular dynamics (MD) simulations including three‐body corrections and hybrid quantum‐mechanical/molecular‐mechanical (QM/MM) molecular dynamics (MD) simulations at the Hartree–Fock level. The copper(II) ion i

New out-of-plane angle and bond angle in
New out-of-plane angle and bond angle internal coordinates and related potential energy functions for molecular mechanics and dynamics simulations
✍ Lee, Sang-Ho; Palmo, Kim; Krimm, Samuel 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 315 KB 👁 1 views

With currently used definitions of out-of-plane angle and bond angle internal coordinates, Cartesian derivatives have singularities, at "r2 in the former case and in the latter. If either of these occur during molecular mechanics or dynamics simulations, the forces are not well defined. To avoid suc

Review of the recently defined molecular
Review of the recently defined molecular mechanisms underlying thanatophoric dysplasia and their potential therapeutic implications for achondroplasia
✍ María Luisa Martínez-Frías; Cristina A. de Frutos; Eva Bermejo; ECEMC Working Gr 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 369 KB 👁 2 views

## Abstract Achondroplasia (ACH), thanatophoric dysplasia (TD) types I and II, hypochondroplasia (HCH), and severe achondroplasia with developmental delay and acanthosis nigricans (SADDAN) are all due to activating mutations in the fibroblast growth factor receptor 3 (__FGFR3__) gene. We review the

The role of Fas ligand and transforming
The role of Fas ligand and transforming growth factor β in tumor progression : Molecular mechanisms of immune privilege via Fas-mediated apoptosis and potential targets for cancer therapy
✍ Ryungsa Kim; Manabu Emi; Kazuaki Tanabe; Yoko Uchida; Tetsuya Toge 📂 Article 📅 2004 🏛 John Wiley and Sons 🌐 English ⚖ 206 KB

## Abstract Despite the fact that expression of Fas ligand (FasL) in cytotoxic T lymphocytes (CTLs) and in natural killer (NK) cells plays an important role in Fas‐mediated tumor killing, During tumor progression FasL‐expressing tumor cells are involved in __counterattacking__ to kill tumor‐infiltr