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Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2009, Volume 30, Issue 6, pp. 864 - 872
We describe a complete implementation of all‐atom protein molecular dynamics running entirely on a graphics processing unit (GPU), including all standard force... 
molecular dynamics | GPU | implicit solvent | Molecular dynamics | Implicit solvent | CHEMISTRY, MULTIDISCIPLINARY | LAMBDA-REPRESSOR | Computer Graphics | Computational Biology - methods | Algorithms | Computer Simulation - economics | Time Factors | Solvents - chemistry | Models, Molecular | Proteins - chemistry | Computational Biology - economics
Journal Article
Current Opinion in Structural Biology, ISSN 0959-440X, 04/2015, Volume 31, Issue C, pp. 64 - 74
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 2015, Volume 36, Issue 13, pp. 996 - 1007
We describe a set of algorithms that allow to simulate dihydrofolate reductase (DHFR, a common benchmark) with the AMBER all-atom force field at 160... 
LINCS constraints | pair lists | transactional memory | multiple time‐step | YASARA | multiple time-step | WELL | TIME-SCALE | ALGORITHMS | CHEMISTRY, MULTIDISCIPLINARY | LINCS | LINEAR CONSTRAINT SOLVER | PROTEINS | FORCE-FIELD PARAMETERIZATION | EFFICIENT | ALKANES | WATER | Amino Acid Sequence | Algorithms | Models, Chemical | Molecular Dynamics Simulation | Full Paper | Full Papers
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 12/2019, Volume 736, p. 136802
Traditional experimental methods have their own limitations to obtain a deep understanding about the molecular mechanism of drug-cyclodextrin (CD) complexes.... 
Cyclodextrin complexation | Molecular dynamic simulation | Molecular mechanism | Binary system | Ketoprofen | NMR | PROTEIN | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | BETA-CYCLODEXTRIN | CHEMISTRY, PHYSICAL | INCLUSION
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2010, Volume 132, Issue 17, pp. 174704 - 174704-10
We report our study of a silica-water interface using reactive molecular dynamics. This first-of-its-kind simulation achieves length and time scales required... 
CHARGE EQUILIBRATION | interface structure | DIPOLE-MOMENT | polarisation | surface diffusion | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | association | VITREOUS SILICA | water | NANOPARTICLES | chemical equilibrium | SPECTROSCOPY | silicon compounds | dissociation | AMORPHOUS SILICA | chemical exchanges | LIQUID WATER | SURFACE | dangling bonds | molecular dynamics method | FORCE-FIELD | DIFFUSION
Journal Article
Journal Article