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JCC
2002
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13 years 10 months ago
Consistent treatment of inter- and intramolecular polarization in molecular mechanics calculations
: A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both inter- and intramolecular polariza...
Pengyu Ren, Jay W. Ponder
NAR
2006
84views more  NAR 2006»
13 years 11 months ago
PHEPS: web-based pH-dependent Protein Electrostatics Server
PHEPS (pH-dependent Protein Electrostatics Server) is a web service for fast prediction and experiment planning support, as well as for correlation and analysis of experimentally ...
Alexander A. Kantardjiev, Boris P. Atanasov
JCC
2008
111views more  JCC 2008»
13 years 11 months ago
Highly accurate biomolecular electrostatics in continuum dielectric environments
: Implicit solvent models based on the Poisson-Boltzmann (PB) equation are frequently used to describe the interactions of a biomolecule with its dielectric continuum environment. ...
Y. C. Zhou, Michael Feig, G. W. Wei
BMCBI
2010
201views more  BMCBI 2010»
13 years 11 months ago
Analysis of X-ray Structures of Matrix Metalloproteinases via Chaotic Map Clustering
Background: Matrix metalloproteinases (MMPs) are well-known biological targets implicated in tumour progression, homeostatic regulation, innate immunity, impaired delivery of pro-...
Ilenia Giangreco, Orazio Nicolotti, Angelo Carotti...