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Evaluation of Influence of Single Nucleotide Polymorphisms in Cytochrome P450 2B6 on Substrate Recognition Using Computational Docking and Molecular Dynamics Simulation.
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- PLoS ONE, 2014, v. 9, n. 5, p. 1, doi. 10.1371/journal.pone.0096789
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Differential Effects of Methoxy Group on the Interaction of Curcuminoids with Two Major Ligand Binding Sites of Human Serum Albumin.
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- PLoS ONE, 2014, v. 9, n. 2, p. 1, doi. 10.1371/journal.pone.0087919
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- Article
Validation of molecular force field parameters for peptides including isomerized amino acids.
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- Chirality, 2018, v. 30, n. 4, p. 332, doi. 10.1002/chir.22821
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- Article
Identification of novel EED-EZH2 PPI inhibitors using an in silico fragment mapping method.
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- Journal of Computer-Aided Molecular Design, 2021, v. 35, n. 5, p. 601, doi. 10.1007/s10822-021-00378-6
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In silico fragment-mapping method: a new tool for fragment-based/structure-based drug discovery.
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- Journal of Computer-Aided Molecular Design, 2018, v. 32, n. 11, p. 1229, doi. 10.1007/s10822-018-0160-8
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- Article
Molecular Dynamics Simulations to Investigate the Influences of Amino Acid Mutations on Protein Three-Dimensional Structures of Cytochrome P450 2D6.1, 2, 10, 14A, 51, and 62.
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- PLoS ONE, 2016, v. 11, n. 4, p. 1, doi. 10.1371/journal.pone.0152946
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Molecular dynamics simulation of the calmodulin-trifluoperazine complex in aqueous solution.
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- Biopolymers, 2001, v. 58, n. 4, p. 410, doi. 10.1002/1097-0282(20010405)58:4<410::AID-BIP1017>3.0.CO;2-0
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Evaluation of the searching abilities of HBOP and HBSITE for binding pocket detection.
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- Journal of Computational Chemistry, 2009, v. 30, n. 16, p. 2728, doi. 10.1002/jcc.21299
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- Article
New AMBER force field parameters of heme iron for cytochrome P450s determined by quantum chemical calculations of simplified models.
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- Journal of Computational Chemistry, 2005, v. 26, n. 8, p. 818, doi. 10.1002/jcc.20221
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- Article
Design of a New α-1-C-Alkyl-DAB Derivative Acting as a Pharmacological Chaperone for β-Glucocerebrosidase Using Ligand Docking and Molecular Dynamics Simulation.
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- Molecules, 2018, v. 23, n. 10, p. 2683, doi. 10.3390/molecules23102683
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- Article
Long chain fatty acids alter the interactive binding of ligands to the two principal drug binding sites of human serum albumin.
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- PLoS ONE, 2017, v. 12, n. 6, p. 1, doi. 10.1371/journal.pone.0180404
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- Article