Works matching IS 01928651 AND DT 2011 AND VI 32 AND IP 5

Results: 20

A fast empirical GAFF compatible partial atomic charge assignment scheme for modeling interactions of small molecules with biomolecular targets.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 893, doi. 10.1002/jcc.21671

By:

Mukherjee, Goutam;
Patra, Niladri;
Barua, Poranjyoti;
Jayaram, B.

Publication type:

Article

A free-energy perturbation method based on Monte Carlo simulations using quantum mechanical calculations (QM/MC/FEP method): Application to highly solvent-dependent reactions.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 778, doi. 10.1002/jcc.21653

By:

Hori, Kenji;
Yamaguchi, Toru;
Uezu, Keita;
Sumimoto, Michinori

Publication type:

Article

Using correlated parameters for improved ranking of protein-protein docking decoys.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 787, doi. 10.1002/jcc.21657

By:

Mitra, Pralay;
Pal, Debnath

Publication type:

Article

Electrostatic solvation free energy of amino acid side chain analogs: Implications for the validity of electrostatic linear response in water.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 878, doi. 10.1002/jcc.21668

By:

Lin, Bin;
Pettitt, B. Montgomery

Publication type:

Article

Looking for high energy density compounds applicable for propellant among the derivatives of dpo with n.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 943, doi. 10.1002/jcc.21679

By:

Wang, Gui-Xiang;
Gong, Xue-Dong;
Liu, Yan;
Du, Hong-Chen;
Xu, Xiao-Juan;
Xiao, He-Ming

Publication type:

Article

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 886, doi. 10.1002/jcc.21670

By:

Moin, Syed Tarique;
Hofer, Thomas S.;
Randolf, Bernhard R.;
Rode, Bernd M.

Publication type:

Article

Multipole electrostatics in hydration free energy calculations.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 967, doi. 10.1002/jcc.21681

By:

Shi, Yue;
Wu, Chuanjie;
Ponder, Jay W.;
Ren, Pengyu

Publication type:

Article

A theoretical survey on the structures, energetics, and isomerization pathways of the B.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 771, doi. 10.1002/jcc.21652

By:

Shao, Chang-Bin;
Jin, Lin;
Ding, Yi-Hong

Publication type:

Article

The opsin shift and mechanism of spectral tuning in rhodopsin.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 854, doi. 10.1002/jcc.21663

By:

Rajamani, Ramkumar;
Lin, Yen-Lin;
Gao, Jiali

Publication type:

Article

Electronic and vibrational linear and nonlinear polarizabilities of Li@C.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 908, doi. 10.1002/jcc.21674

By:

Reis, H.;
Loboda, O.;
Avramopoulos, A.;
Papadopoulos, M. G.;
Kirtman, B.;
Luis, J. M.;
Zaleśny, R.

Publication type:

Article

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 932, doi. 10.1002/jcc.21678

By:

Okamoto, Takuya;
Yamada, Kenta;
Koyano, Yoshiyuki;
Asada, Toshio;
Koga, Nobuaki;
Nagaoka, Masataka

Publication type:

Article

Rapid evaluation of the binding energies in hydrogen-bonded amide-thymine and amide-uracil dimers in gas phase.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 953, doi. 10.1002/jcc.21680

By:

Li, Yang;
Jiang, Xiao-Nan;
Wang, Chang-Sheng

Publication type:

Article

A novel predictive model for formation enthalpies of Si and Ge hydrides with propane- and butane-like structures.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 835, doi. 10.1002/jcc.21662

By:

Weng, C.;
Kouvetakis, J.;
Chizmeshya, A. V. G.

Publication type:

Article

Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 866, doi. 10.1002/jcc.21666

By:

Hou, Tingjun;
Wang, Junmei;
Li, Youyong;
Wang, Wei

Publication type:

Article

Computerized evaluation of mean residence times in multicompartmental linear system and pharmacokinetics.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 915, doi. 10.1002/jcc.21677

By:

Villalba, J. M.;
Barbero, A. J.;
Diaz-Sierra, R.;
Arribas, E.;
Garcia-Meseguer, M. J.;
Garcia-Sevilla, F.;
Garcia-Moreno, M.;
De Labra, J. A. Vidal;
Varon, R.

Publication type:

Article

Efficient quantification of the importance of contacts for the dynamical stability of proteins.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 810, doi. 10.1002/jcc.21659

By:

Hamacher, Kay

Publication type:

Article

The first branching point in porphyrin biosynthesis: A systematic docking, molecular dynamics and quantum mechanical/molecular mechanical study of substrate binding and mechanism of uroporphyrinogen-III decarboxylase.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 822, doi. 10.1002/jcc.21661

By:

Bushnell, Eric A. C.;
Erdtman, Edvin;
Llano, Jorge;
Eriksson, Leif A.;
Gauld, James W.

Publication type:

Article

Intermolecular potential energy surface for CS.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 797, doi. 10.1002/jcc.21658

By:

Farrokhpour, Hossein;
Mombeini, Zainab;
Namazian, Mansoor;
Coote, Michelle L.

Publication type:

Article

Automatic analysis of computed catalytic cycles.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 978, doi. 10.1002/jcc.21669

By:

Uhe, Andreas;
Kozuch, Sebastian;
Shaik, Sason

Publication type:

Article

Improving the Wang-Landau algorithm for polymers and proteins.

Published in:

Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 816, doi. 10.1002/jcc.21660

By:

Swetnam, Adam D.;
Allen, Michael P.

Publication type:

Article