✦ LIBER ✦

MDMS: Molecular dynamics meta-simulator for evaluating exchange type sampling methods

✍ Scribed by Smith, Daniel B.; Okur, Asim; Brooks, Bernard R.

Book ID: 120655671
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 455 KB
Volume: 545
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2012.07.015

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Simulated annealing coupled replica exch

Simulated annealing coupled replica exchange molecular dynamics—An efficient conformational sampling method

✍ Srinivasaraghavan Kannan; Martin Zacharias 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 773 KB

Window Exchange Umbrella Sampling Molecu

Window Exchange Umbrella Sampling Molecular Dynamics Simulations for Transmembrane Helix Assembly

✍ Park, Soohyung; Kim, Taehoon; Im, Wonpil 📂 Article 📅 2012 🏛 Biophysical Society 🌐 English ⚖ 41 KB

Multiplexed-Replica Exchange Molecular D

Multiplexed-Replica Exchange Molecular Dynamics Method for Protein Folding Simulation

✍ Rhee, Young Min; Pande, Vijay S. 📂 Article 📅 2003 🏛 Biophysical Society 🌐 English ⚖ 620 KB

Gibbs-Ensemble Molecular Dynamics: A New

Gibbs-Ensemble Molecular Dynamics: A New Method for Simulations Involving Particle Exchange

✍ Reinhard Hentschke; Tim Bast; Ewald Aydt; Michael Kotelyanskii 📂 Article 📅 1996 🏛 Springer-Verlag 🌐 English ⚖ 582 KB

Surface-Tension Replica-Exchange Molecul

Surface-Tension Replica-Exchange Molecular Dynamics Method for Efficient Conformational Sampling of Biological Membrane Systems

✍ Mori, Takaharu; Jung, Jaewoon; Sugita, Yuji 📂 Article 📅 2014 🏛 Biophysical Society 🌐 English ⚖ 44 KB

Water-Exchange Mechanism for Zinc(II), C

Water-Exchange Mechanism for Zinc(II), Cadmium(II), and Mercury(II) Ions in Water as Studied by Umbrella-Sampling Molecular-Dynamics Simulations

✍ Yasuhiro Inada; Ahmed M. Mohammed; Hannes H. Loeffler; Shigenobu Funahashi 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 German ⚖ 95 KB

## Abstract Umbrella‐sampling molecular‐dynamics simulations were performed to investigate the water‐exchange reactions of zinc(II), cadmium(II), and mercury(II) ions in aqueous solution. The dissociation of a coordinating water molecule to the MO distance at 3.34, 3.16, and 3.26 Å for Zn^II^, Cd^