A strategy for proline and glycine mutations to proteins with alchemical free energy calculations.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1088, doi. 10.1002/jcc.26525
- By:
- Publication type:
- Article
Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 15
Results: 7
1
2
Algorithm to minimize MPI communications in the parallelized fast multipole method combined with molecular dynamics calculations.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1073, doi. 10.1002/jcc.26524
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- Publication type:
- Article
3
LSLOpt: An open‐source implementation of the step‐length controlled LSL‐BFGS algorithm.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1095, doi. 10.1002/jcc.26522
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- Publication type:
- Article
4
BSSE‐corrected consistent Gaussian basis sets of triple‐zeta valence with polarization quality of the sixth period for solid‐state calculations.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1064, doi. 10.1002/jcc.26521
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- Publication type:
- Article
5
A combined Monte Carlo/DFT approach to simulate UV‐vis spectra of molecules and aggregates: Merocyanine dyes as a case study.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1054, doi. 10.1002/jcc.26505
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- Publication type:
- Article
6
Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycans.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1040, doi. 10.1002/jcc.26496
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- Publication type:
- Article
7
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 15, p. 1035, doi. 10.1002/jcc.26282
- Publication type:
- Article