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The top documents tagged [theory comput]

ACEMD: High-throughput Molecular Dynamics with NVIDIA Kepler GPUs
ACEMD: High-throughput Molecular Dynamics with NVIDIA Kepler GPUs
218 views
Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter
Chapter 1. Introduction, perspectives, and aims. On the science of simulation and modelling. Modelling at bulk, meso, and nano scale. (2 hours). Chapter
216 views
Lipid Bilayer Simulations: Force fields, Simulation and Analysis Jeffery B. Klauda Model Yeast Membrane Chemical Structure of Lipids
Lipid Bilayer Simulations: Force fields, Simulation and Analysis Jeffery B. Klauda Model Yeast Membrane Chemical Structure of Lipids
221 views
Density-Functional Tight-Binding (DFTB) as fast approximate DFT method - An introduction
Density-Functional Tight-Binding (DFTB) as fast approximate DFT method - An introduction
3.223 views
Evaluating Art by measuring Complexity
Evaluating Art by measuring Complexity
53 views
jctc_2011
jctc_2011
213 views
PUMPkin C ENTRE FOR M EMBRANE P UMPS IN C ELLS AND D ISEASE Dynamics of Multi-Domain Proteins Going from an All-Atom Representation to
PUMPkin C ENTRE FOR M EMBRANE P UMPS IN C ELLS AND D ISEASE Dynamics of Multi-Domain Proteins Going from an All-Atom Representation to
218 views
The Hybrid Quantum Trajectory/Electronic Structure DFTB-based Approach to Molecular Dynamics Lei Wang Department of Chemistry and Biochemistry University
The Hybrid Quantum Trajectory/Electronic Structure DFTB-based Approach to Molecular Dynamics Lei Wang Department of Chemistry and Biochemistry University
216 views
Exploring Efficient Data Movement Strategies for Exascale Systems with Deep Memory Hierarchies Heterogeneous Memory (or) DMEM: Data Movement for hEterogeneous
Exploring Efficient Data Movement Strategies for Exascale Systems with Deep Memory Hierarchies Heterogeneous Memory (or) DMEM: Data Movement for hEterogeneous
216 views
Fixed-Point Optimization of Atoms & Density in DFT L. D. Marks Department of Mat. Sci. & Eng. Northwestern University J. Chem. Theory Comput, DOI: 10.1021/ct4001685
Fixed-Point Optimization of Atoms & Density in DFT L. D. Marks Department of Mat. Sci. & Eng. Northwestern University J. Chem. Theory Comput, DOI: 10.1021/ct4001685
218 views
Identifying Hidden Free Energy Barriers Chris Neale, Angel García, Régis Pomès Vertex Pharmaceuticals, Boston 2014 Workshop on Free Energy Methods in Drug
Identifying Hidden Free Energy Barriers Chris Neale, Angel García, Régis Pomès Vertex Pharmaceuticals, Boston 2014 Workshop on Free Energy Methods in Drug
219 views
Effects of Spin–Orbit Coupling on Covalent Bonding and the Jahn–Teller Effect Are Revealed With the Natural Language of Spinors
Effects of Spin–Orbit Coupling on Covalent Bonding and the Jahn–Teller Effect Are Revealed With the Natural Language of Spinors
24 views