Combination of anti-hypertensive drugs: a molecular dynamics simulation study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3333-9
- By:
- Publication type:
- Article
Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 5
Results: 23
1
2
A first-principles study of NiPd (n = 1 − 5) clusters.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3327-7
- By:
- Publication type:
- Article
3
Computer simulations on the mechanical behaviors of biphasic calcium phosphates.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3316-x
- By:
- Publication type:
- Article
4
An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3326-8
- By:
- Publication type:
- Article
5
Software to obtain accurate Gaussian expansions for a wide range of radial functions.
- Published in:
- 2017
- By:
- Publication type:
- Report
6
Optical and electronic structure description of metal-doped phthalocyanines.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3338-4
- By:
- Publication type:
- Article
7
Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3311-2
- By:
- Publication type:
- Article
8
The dependence on ammonia pretreatment of N−O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3322-z
- By:
- Publication type:
- Article
9
Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3330-z
- By:
- Publication type:
- Article
10
Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3336-6
- By:
- Publication type:
- Article
11
Combined UMC- DFT prediction of electron-hole coupling in unit cells of pentacene crystals.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3317-9
- By:
- Publication type:
- Article
12
Metal-metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3321-0
- By:
- Publication type:
- Article
13
Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3318-8
- By:
- Publication type:
- Article
14
Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3329-5
- By:
- Publication type:
- Article
15
Link between generalized nonidempotency and complexity measures.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3331-y
- By:
- Publication type:
- Article
16
Electrochemical oxygen reduction mechanism on FeN-graphene.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3332-x
- By:
- Publication type:
- Article
17
Benchmarking pK prediction methods for Lys115 in acetoacetate decarboxylase.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3324-x
- By:
- Publication type:
- Article
18
Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3294-z
- By:
- Publication type:
- Article
19
Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3341-9
- By:
- Publication type:
- Article
20
Exohedral complexes of large fullerenes, a theoretical approach.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3346-4
- By:
- Publication type:
- Article
21
Theoretical study of the H + HCN → H + HNC process.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3335-7
- By:
- Publication type:
- Article
22
Racemization and transesterification of alkyl hydrogeno-phenylphosphinates.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3343-7
- By:
- Publication type:
- Article
23
Dynamical persistence of active sites identified in maltose-binding protein.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 5, p. 1, doi. 10.1007/s00894-017-3344-6
- By:
- Publication type:
- Article