✦ LIBER ✦

Multi-Scale Sampling using Temperature Accelerated and Replica Exchange Molecular Dynamics

✍ Scribed by yu, yamamori; Kitao, Akio

Book ID: 122566261
Publisher: Biophysical Society
Year: 2014
Tongue: English
Weight: 124 KB
Volume: 106
Category: Article
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2013.11.2613

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Large-Scale Conformational Sampling of P

Large-Scale Conformational Sampling of Proteins Using Temperature-Accelerated Molecular Dynamics

✍ Abrams, Cameron F.; Vanden-Eijnden, Eric 📂 Article 📅 2010 🏛 Biophysical Society 🌐 English ⚖ 72 KB

Molecular Dynamics Simulations Using Tem

Molecular Dynamics Simulations Using Temperature-Enhanced Essential Dynamics Replica Exchange

✍ Kubitzki, Marcus B.; de Groot, Bert L. 📂 Article 📅 2007 🏛 Biophysical Society 🌐 English ⚖ 583 KB

Identifying ligand binding sites and pos

Identifying ligand binding sites and poses using GPU-accelerated Hamiltonian replica exchange molecular dynamics

✍ Wang, Kai; Chodera, John D.; Yang, Yanzhi; Shirts, Michael R. 📂 Article 📅 2013 🏛 Springer Netherlands 🌐 English ⚖ 856 KB

Fast and Accurate Calculation of Small M

Fast and Accurate Calculation of Small Molecule Solvation Free Energies using Replica Exchange Accelerated Molecular Dynamics

✍ Arrar, Mehrnoosh; Sinko, William; Fajer, Mikolai; Agusto, Cesar; Oliveira, F. de 📂 Article 📅 2012 🏛 Biophysical Society 🌐 English ⚖ 35 KB

Using multistate free energy techniques

Using multistate free energy techniques to improve the efficiency of replica exchange accelerated molecular dynamics

✍ Mikolai Fajer; Robert V. Swift; J. Andrew McCammon 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 157 KB

## Abstract Replica exchange accelerated molecular dynamics (REXAMD) is a method that enhances conformational sampling while retaining at least one replica on the original potential, thus avoiding the statistical problems of exponential reweighting. In this article, we study three methods that can

Conformational space search of Neuromedi

Conformational space search of Neuromedin C using replica exchange molecular dynamics and molecular dynamics

✍ Parul Sharma; Parvesh Singh; Krishna Bisetty; Alex Rodriguez; Juan J. Perez 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 643 KB

## Abstract The present study involves the utilization of replica exchange molecular dynamics (REMD) methodology to explore the conformational space of Neuromedin C (NMC) using implicit (REMD^implicit^) and explicit (REMD^explicit^) water models. Comparison of the structures obtained from these sim