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JCC
2008
70views more  JCC 2008»
14 years 12 months ago
High-precision calculation of Hartree-Fock energy of crystals
M. J. Gillan, D. Alfè, S. de Gironcoli, F. ...
JCC
2008
76views more  JCC 2008»
14 years 12 months ago
Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein
Abstract: The dynamic behavior of monomeric Vpu1-32 from HIV-1 in different lipid environments has been studied. The peptide shows highly flexible behavior during the simulations a...
Jens Krüger, Wolfgang B. Fischer
JCC
2008
66views more  JCC 2008»
14 years 12 months ago
Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
Abstract: A new drug design method, the multiple field three-dimensional quantitative structure
Qishi Du, Ri-Bo Huang, Yu-Tuo Wei, Li-Qin Du, Kuo-...
JCC
2008
91views more  JCC 2008»
14 years 12 months ago
An improved pairwise decomposable finite-difference Poisson-Boltzmann method for computational protein design
Abstract: Our goal is to develop accurate electrostatic models that can be implemented in current computational protein design protocols. To this end, we improve upon a previously ...
Christina L. Vizcarra, Naigong Zhang, Shannon A. M...
JCC
2008
74views more  JCC 2008»
14 years 11 months ago
A study on orientation and absorption spectrum of interfacial molecules by using continuum model
Abstract: In this work, a numerical procedure based on the continuum model is developed and applied to the solvation energy for ground state and the spectral shift against the posi...
Jian-Yi Ma, Jing-Bo Wang, Xiang-Yuan Li, Yao Huang...