Found: 22
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pH‐dependent conformational dynamics of beta‐secretase 1: A molecular dynamics study.
- Published in:
- Journal of Molecular Recognition, 2019, v. 32, n. 3, p. N.PAG, doi. 10.1002/jmr.2765
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- Publication type:
- Article
MAPAS: a tool for predicting membrane-contacting protein surfaces.
- Published in:
- 2008
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- Publication type:
- Letter
Carbinolamine Formation and Dehydration in a DNA Repair Enzyme Active Site.
- Published in:
- PLoS ONE, 2012, v. 7, n. 2, p. 1, doi. 10.1371/journal.pone.0031377
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- Publication type:
- Article
mRNA codon optimization with quantum computers.
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- PLoS ONE, 2021, v. 16, n. 10, p. 1, doi. 10.1371/journal.pone.0259101
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- Publication type:
- Article
RNA folding using quantum computers.
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- PLoS Computational Biology, 2022, v. 18, n. 4, p. 1, doi. 10.1371/journal.pcbi.1010032
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- Publication type:
- Article
Distal Loop Flexibility of a Regulatory Domain Modulates Dynamics and Activity of C-Terminal Src Kinase (Csk).
- Published in:
- PLoS Computational Biology, 2013, v. 9, n. 9, p. 1, doi. 10.1371/journal.pcbi.1003188
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- Publication type:
- Article
An overview of the Amber biomolecular simulation package.
- Published in:
- WIREs: Computational Molecular Science, 2013, v. 3, n. 2, p. 198, doi. 10.1002/wcms.1121
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- Publication type:
- Article
Assessment of standard force field models against high-quality ab initio potential curves for prototypes of π–π, CH/π, and SH/π interactions.
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- Journal of Computational Chemistry, 2009, v. 30, n. 14, p. 2187, doi. 10.1002/jcc.21226
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- Publication type:
- Article
The implementation of a fast and accurate QM/MM potential method in Amber.
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- Journal of Computational Chemistry, 2008, v. 29, n. 7, p. 1019, doi. 10.1002/jcc.20857
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- Publication type:
- Article
Comparison of basis set effects and the performance of ab initio and DFT methods for probing equilibrium fluctuations.
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- Journal of Computational Chemistry, 2007, v. 28, n. 2, p. 478, doi. 10.1002/jcc.20559
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- Publication type:
- Article
Complement Factor H and Simian Virus 40 bind the GM1 ganglioside in distinct conformations.
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- Glycobiology, 2016, v. 26, n. 5, p. 532, doi. 10.1093/glycob/cwv170
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- Publication type:
- Article
An investigation of the effects of hard and soft errors on graphics processing unit-accelerated molecular dynamics simulations.
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- Concurrency & Computation: Practice & Experience, 2014, v. 26, n. 13, p. 2134, doi. 10.1002/cpe.3232
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- Publication type:
- Article
Grain boundary complexions in silicon carbide.
- Published in:
- Journal of the American Ceramic Society, 2018, v. 101, n. 3, p. 1009, doi. 10.1111/jace.15300
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- Publication type:
- Article
CHAMBER: Comprehensive support for CHARMM force fields within the AMBER software.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3767, doi. 10.1002/qua.22372
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- Publication type:
- Article
A partial nudged elastic band implementation for use with large or explicitly solvated systems.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 15, p. 3781, doi. 10.1002/qua.22405
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- Publication type:
- Article
Fast and flexible gpu accelerated binding free energy calculations within the amber molecular dynamics package.
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- Journal of Computational Chemistry, 2018, v. 39, n. 19, p. 1354, doi. 10.1002/jcc.25187
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- Publication type:
- Article
Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
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- Journal of Computational Chemistry, 2017, v. 38, n. 18, p. 1631, doi. 10.1002/jcc.24804
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- Publication type:
- Article
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.
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- Journal of Computational Chemistry, 2016, v. 37, n. 21, p. 2029, doi. 10.1002/jcc.24417
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- Publication type:
- Article
The adaptive buffered force QM/MM method in the CP2K and AMBER software packages.
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- Journal of Computational Chemistry, 2015, v. 36, n. 9, p. 633, doi. 10.1002/jcc.23839
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- Publication type:
- Article
Paramfit: Automated optimization of force field parameters for molecular dynamics simulations.
- Published in:
- Journal of Computational Chemistry, 2015, v. 36, n. 2, p. 79, doi. 10.1002/jcc.23775
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- Publication type:
- Article
An extensible interface for QM/MM molecular dynamics simulations with AMBER.
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- Journal of Computational Chemistry, 2014, v. 35, n. 2, p. 95, doi. 10.1002/jcc.23444
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- Publication type:
- Article
Molecular modeling suggests induced fit of Family I carbohydrate-binding modules with a broken-chain cellulose surface.
- Published in:
- PEDS: Protein Engineering, Design & Selection, 2007, v. 20, n. 4, p. 179, doi. 10.1093/protein/gzm010
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- Publication type:
- Article