Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 16

Results: 10

MkVsites: A tool for creating GROMACS virtual sites parameters to increase performance in all‐atom molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1564, doi. 10.1002/jcc.26198

By:

Larsson, Per;
Kneiszl, Rosita C.;
Marklund, Erik G.

Publication type:

Article

Natural transition orbitals for complex two‐component excited state calculations.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1557, doi. 10.1002/jcc.26196

By:

Kasper, Joseph M.;
Li, Xiaosong

Publication type:

Article

Trajectory on‐the‐fly molecular dynamics approach to tunneling splitting in the electronic excited state: A case of tropolone.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1549, doi. 10.1002/jcc.26199

By:

Ootani, Yusuke;
Satoh, Aya;
Harabuchi, Yu;
Taketsugu, Tetsuya

Publication type:

Article

Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1538, doi. 10.1002/jcc.26197

By:

Inamori, Mayu;
Yoshikawa, Takeshi;
Ikabata, Yasuhiro;
Nishimura, Yoshifumi;
Nakai, Hiromi

Publication type:

Article

Statistical mechanical prediction of ligand perturbation to RNA secondary structure and application to riboswitches.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1521, doi. 10.1002/jcc.26195

By:

Alaidi, Osama;
Aboul‐ela, Fareed

Publication type:

Article

QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1509, doi. 10.1002/jcc.26194

By:

Šebesta, Filip;
Šebera, Jakub;
Sychrovský, Vladimír;
Tanaka, Yoshiyuki;
Burda, Jaroslav V.

Publication type:

Article

Absorption and emission properties of 5‐phenyl tris(8‐hydroxyquinolinato) M(III) complexes (M = Al, Ga, In) and correlations with molecular electrostatic potential.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1497, doi. 10.1002/jcc.26193

By:

Anjali, Bai A.;
Suresh, Cherumuttathu H.

Publication type:

Article

Evaluation the synergistic antitumor effect of methotrexate–camptothecin codelivery prodrug from self‐assembly process to acid‐catalyzed both drugs release: A comprehensive theoretical study.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1486, doi. 10.1002/jcc.26192

By:

Pakdel, Majid;
Raissi, Heidar;
Hosseini, Seyede T.

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 16, p. 1481, doi. 10.1002/jcc.25936
Publication type:: Article

Cover Image, Volume 41, Issue 16.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 16, p. C1, doi. 10.1002/jcc.25935
Publication type:: Article