Works matching IS 01928651 AND DT 2018 AND VI 39 AND IP 21

Results: 15

Cover Image, Volume 39, Issue 21.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 21, p. C2, doi. 10.1002/jcc.25388
Publication type:: Article

Cover Image, Volume 39, Issue 21.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 21, p. C1, doi. 10.1002/jcc.25388
Publication type:: Article

Revised mechanism of carboxylation of ribulose‐1,5‐biphosphate by rubisco from large scale quantum chemical calculations.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1656, doi. 10.1002/jcc.25343

By:

Cummins, Peter L.;
Kannappan, Babu;
Gready, Jill E.

Publication type:

Article

A refined cavity construction algorithm for the conductor‐like screening model.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1648, doi. 10.1002/jcc.25342

By:

Klamt, Andreas;
Diedenhofen, Michael

Publication type:

Article

Fluoride anion sensing mechanism of a BODIPY‐linked hydrogen‐bonding probe.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1639, doi. 10.1002/jcc.25341

By:

Li, Yang;
Chen, Junsheng;
Chu, Tian‐Shu

Publication type:

Article

Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1682, doi. 10.1002/jcc.25339

By:

Huang, Jing;
Lemkul, Justin A.;
Eastman, Peter K.;
MacKerell, Jr., Alexander D.

Publication type:

Article

Free energy landscapes of prototropic tautomerism in pyridoxal 5′‐phosphate schiff bases at the active site of an enzyme in aqueous medium.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1629, doi. 10.1002/jcc.25338

By:

Soniya, Kumari;
Chandra, Amalendu

Publication type:

Article

Fragment‐based quantum mechanical calculation of protein–protein binding affinities.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1617, doi. 10.1002/jcc.25236

By:

Wang, Yaqian;
Liu, Jinfeng;
Li, Jinjin;
He, Xiao

Publication type:

Article

Estimations of energy of noncovalent bonding from integrals over interatomic zero‐flux surfaces: Correlation trends and beyond.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1607, doi. 10.1002/jcc.25235

By:

Romanova, Anna;
Lyssenko, Konstantin;
Ananyev, Ivan

Publication type:

Article

Calculation of the excited states properties of LH1 complex of Thermochromatium tepidum.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1599, doi. 10.1002/jcc.25232

By:

Kozlov, Maxim I.;
Poddubnyy, Vladimir V.;
Glebov, Ilya O.

Publication type:

Article

Fullerene faraday cage keeps magnetic properties of inner cluster pristine.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1594, doi. 10.1002/jcc.25231

By:

Avdoshenko, Stanislav M.

Publication type:

Article

Magnetic ordering and metal‐atom site preference in tetragonal CrMnAs: Electronic correlation effects.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1585, doi. 10.1002/jcc.25230

By:

Lutz‐Kappelman, Laura;
Zhang, Yuemei;
Miller, Gordon J.

Publication type:

Article

High performance collision cross section calculation—HPCCS.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1675, doi. 10.1002/jcc.25199

By:

Zanotto, Leandro;
Heerdt, Gabriel;
Souza, Paulo C. T.;
Araujo, Guido;
Skaf, Munir S.

Publication type:

Article

StreaMD: Advanced analysis of molecular dynamics using R.

Published in:

Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1666, doi. 10.1002/jcc.25197

By:

Dombrowsky, Maximilian J.;
Jager, Sven;
Schiller, Benjamin;
Mayer, Benjamin E.;
Stammler, Sebastian;
Hamacher, Kay

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2018, v. 39, n. 21, p. 1579, doi. 10.1002/jcc.25004
Publication type:: Article