LiGRO: a graphical user interface for protein-ligand molecular dynamics.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3475-9
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- Publication type:
- Article
Works matching IS 16102940 AND DT 2017 AND VI 23 AND IP 11
Results: 26
1
2
Dinuclear adducts of di- o-iminoquinone ligands with Co diketonates: computational insights into two-step valence tautomeric rearrangements.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3477-7
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- Article
3
Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals.
- Published in:
- 2017
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- Publication type:
- Erratum
4
Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3472-z
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- Publication type:
- Article
5
Surfactant chain length and concentration influence on the interfacial tension of two immiscible model liquids: a coarse-grained approach.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3474-x
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- Publication type:
- Article
6
Structural and electronic study of iron-based dye sensitizers for solar cells using DFT/TDDFT.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3478-6
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- Publication type:
- Article
7
Modeling the secondary structures of the peptaibols antiamoebin I and zervamicin II modified with D-amino acids and proline analogues.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3479-5
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- Article
8
Effect of single-residue bulges on RNA double-helical structures: crystallographic database analysis and molecular dynamics simulation studies.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3480-z
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- Article
9
Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3481-y
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- Article
10
When theory meets experiment: the PD-1 challenge.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3482-x
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- Article
11
Bidimensional perovskite systems for spintronic applications.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3483-9
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- Publication type:
- Article
12
What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors?
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3489-3
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- Publication type:
- Article
13
A novel dihydrocoumarin under experimental and theoretical characterization.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3485-7
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- Publication type:
- Article
14
Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3486-6
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- Publication type:
- Article
15
Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3487-5
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- Publication type:
- Article
16
Pressure-induced improvement in symmetry and change in electronic properties of SnSe.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3494-6
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- Publication type:
- Article
17
Band-gap engineering of halogenated silicon nanowires through molecular doping.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3484-8
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- Publication type:
- Article
18
Theoretically predicted ferrocene analogues with triplet aromatic CBH ligands.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3498-2
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- Publication type:
- Article
19
Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3491-9
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- Publication type:
- Article
20
Catalytic coupling reaction mechanism of 4-nitrobenzenethiol on silver clusters: a density functional theoretical study.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3493-7
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- Publication type:
- Article
21
Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3488-4
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- Publication type:
- Article
22
Exploring the crizotinib resistance mechanism of NSCLC with the L1196M mutation using molecular dynamics simulation.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3495-5
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- Publication type:
- Article
23
Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges.
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- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3490-x
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- Publication type:
- Article
24
Pnictogen bonding in pyrazine•PnX (Pn = P, As, Sb and X = F, Cl, Br) complexes.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3502-x
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- Publication type:
- Article
25
Antioxidant activity of omega-3 derivatives and their delivery via nanocages and nanocones: DFT and experimental in vivo investigation.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3504-8
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- Publication type:
- Article
26
Steered molecular dynamics simulation of the binding of the bovine auxilin J domain to the Hsc70 nucleotide-binding domain.
- Published in:
- Journal of Molecular Modeling, 2017, v. 23, n. 11, p. 1, doi. 10.1007/s00894-017-3453-2
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- Publication type:
- Article