JCC 2008 - PDF Preprint Papers

JCC 2008

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JCC
2008

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pyVib, a computer program for the analysis of infrared and Raman optical activity

13 years 4 months ago

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: A new program called pyVib has been developed as a tool for the analysis of Gaussian (Gaussian 03, Gaussian Inc., Pittsburgh, PA) outputs of vibrational absorption (IR), Raman as...

Mohamed Zerara

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Id	Views	Title	Status

1	195	pyVib, a computer program for the analysis of infrared and Raman optical activity	claim
2	166	Reference energy extremal optimization: A stochastic search algorithm applied to computational protein design	claim
3	138	Circular dichroism enhancement in large DNA aggregates simulated by a generalized oscillator model	claim
4	132	The implementation of a fast and accurate QM/MM potential method in Amber	claim
5	131	An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations	claim
6	125	Efficient electronic integrals and their generalized derivatives for object oriented implementations of electronic structure calculations	claim
7	122	Asynchronous replica exchange for molecular simulations	claim
8	117	FACTS: Fast analytical continuum treatment of solvation	claim
9	117	Prediction of protein structural class using novel evolutionary collocation-based sequence representation	claim
10	114	Molecular simulation of multistate peptide dynamics: A comparison between microsecond timescale sampling and multiple shorter trajectories	claim
11	111	Highly accurate biomolecular electrostatics in continuum dielectric environments	claim
12	110	On the structure of the inverse kinematics map of a fragment of protein backbone	claim
13	105	Retrieval of spectral and dynamic properties from two-dimensional infrared pump-probe experiments	claim
14	99	Assessment of programs for ligand binding affinity prediction	claim
15	92	Two-electron integral evaluation on the graphics processor unit	claim
16	92	Fast procedure for reconstruction of full-atom protein models from reduced representations	claim
17	91	An improved pairwise decomposable finite-difference Poisson-Boltzmann method for computational protein design	claim
18	88	A self-organizing algorithm for molecular alignment and pharmacophore development	claim
19	85	Minimal molecular surfaces and their applications	claim
20	84	Explicit ion, implicit water solvation for molecular dynamics of nucleic acids and highly charged molecules	claim
21	76	Effects of spin-orbit coupling on magnetic properties of discrete and extended magnetic systems	claim
22	76	Exploring the conformational space of Vpu from HIV-1: A versatile adaptable protein	claim
23	74	A study on orientation and absorption spectrum of interfacial molecules by using continuum model	claim
24	70	High-precision calculation of Hartree-Fock energy of crystals	claim
25	67	Systematic investigation on the geometric dependence of the calculated nuclear magnetic shielding constants	claim
26	66	Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)	claim
27	66	Insights on protein-DNA recognition by coarse grain modelling	claim
28	64	QUILD: QUantum-regions interconnected by local descriptions	claim
29	64	Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints	claim
30	57	Pareto optimization in computational protein design with multiple objectives	claim
31	57	Advancing beyond charge analysis using the electronic localization function: Chemically intuitive distribution of electrostatic moments	claim
32	51	Time-dependent coupled-cluster calculations of polarizabilities and dispersion energy coefficients	claim

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