A Python tool to set up relative free energy calculations in GROMACS.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 11, p. 1007, doi. 10.1007/s10822-015-9873-0
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- Publication type:
- Article
Works matching IS 0920654X AND DT 2015 AND VI 29 AND IP 11
Results: 7
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2
Avalanche for shape and feature-based virtual screening with 3D alignment.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 11, p. 1015, doi. 10.1007/s10822-015-9875-y
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- Publication type:
- Article
3
Molecular simulation assisted identification of Ca binding residues in TMEM16A.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 11, p. 1035, doi. 10.1007/s10822-015-9876-x
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- Publication type:
- Article
4
Activity prediction of substrates in NADH-dependent carbonyl reductase by docking requires catalytic constraints and charge parameterization of catalytic zinc environment.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 11, p. 1057, doi. 10.1007/s10822-015-9878-8
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- Publication type:
- Article
5
Erratum to: Design of chemical space networks using a Tanimoto similarity variant based upon maximum common substructures.
- Published in:
- 2015
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- Publication type:
- Erratum
6
Extracting ligands from receptors by reversed targeted molecular dynamics.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 11, p. 1025, doi. 10.1007/s10822-015-9863-2
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- Publication type:
- Article
7
Statistical analysis of EGFR structures' performance in virtual screening.
- Published in:
- Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 11, p. 1045, doi. 10.1007/s10822-015-9877-9
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- Publication type:
- Article