C&EN

Combining Reactive Quantum-Mechanical Molecular-Dynamics Simulations with Mutagenesis ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Non-Commercial (NC): Only non-commercial uses of the work are permitted. A complete ...
Frontiers

Molecular simulations of cavitation bubble dynamics

PoreLab, The Njord Centre, Department of Physics, University of Oslo, Oslo, Norway We study the cavitation bubble that forms as a nano-scale spherical surface is detached from a flat surface using ...
Frontiers

Structure-based molecular screening and dynamic simulation of phytocompounds targeting ...

1 Department of General Surgery, Xinqiao Hospital, The Army Medical University, Chongqing, China 2 Department of Hematology-Oncology, Chongqing University Cancer Hospital, Chongqing, China Papillary ...
IEEE

Fully Integrated FPGA Molecular Dynamics Simulations

Abstract: The implementation of Molecular Dynamics (MD) on FPGAs has received substantial attention. Previous work, however, has consisted of either proof-of-concept implementations of components, ...
IEEE

Computational Approaches to Molecular Dynamics Simulation for Drug Design and Discovery

Abstract: Since they offer profound insights into the atomic-level interactions between drug candidates and their biological targets, molecular dynamics (MD) simulations have become extremely ...
Scientific Research Publishing

Properties of Selenium under Tensile Stretch: A Molecular Dynamics Simulation ()

Selenium is the third element of the group of chalcogens and is especially used in electrotechnical applications. Since many manufacturing processes use thin films of the material, knowledge of the ...
C&EN

Reactive Molecular Dynamics Simulation of Interfacial Evolution Behavior of Amorphous ...

State Key Laboratory of Structural Analysis, Optimization and CAE Software for Industrial Equipment, Department of Engineering Mechanics, School of Mechanics and Aerospace Engineering, Dalian ...