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JCC
2010
87views more  JCC 2010»
13 years 3 months ago
Crystal contacts as nature's docking solutions
The assumption that crystal contacts reflect natural macromolecular interactions makes a basis for many studies in structural biology. However, the crystal state may correspond t...
Evgeny B. Krissinel
JCC
2010
74views more  JCC 2010»
13 years 3 months ago
A first-order system least-squares finite element method for the Poisson-Boltzmann equation
The Poisson-Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this paper, we focus on numerical approximations to the electrostatic potential...
Stephen D. Bond, Jehanzeb Hameed Chaudhry, Eric C....
JCC
2010
105views more  JCC 2010»
13 years 3 months ago
PAPER - Accelerating parallel evaluations of ROCS
Abstract: Modern graphics processing units (GPUs) are flexibly programmable and have peak computational throughput significantly faster than conventional CPUs. Herein, we describ...
Imran S. Haque, Vijay S. Pande
JCC
2011
87views more  JCC 2011»
13 years 8 days ago
NUPACK: Analysis and design of nucleic acid systems
: The Nucleic Acid Package (NUPACK) is a growing software suite for the analysis and design of nucleic acid systems. The NUPACK web server (http://www.nupack.org) currently enables...
Joseph N. Zadeh, Conrad Steenberg, Justin S. Bois,...
JCC
2011
105views more  JCC 2011»
13 years 8 days ago
Wordom: A user-friendly program for the analysis of molecular structures, trajectories, and free energy surfaces
Abstract: Wordom is a versatile, user-friendly, and efficient program for manipulation and analysis of molecular structures and dynamics. The following new analysis modules have b...
Michele Seeber, Angelo Felline, Francesco Raimondi...