Area of research
Molecular Biology · History and Philosophy of Science
Research interest
Research focused on Computational science and Replica, with related work in Graphics, QM/MM, Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Notable publications include 'Amber 2021: Reference Manual', 'Recent Developments in Amber Biomolecular Simulations', and 'Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units'.
Recent Developments in Amber Biomolecular Simulations
Cooperative and inhibitory ion transport in functionalized angstrom-scale two-dimensional channels
Amber free energy tools: Interoperable software for free energy simulations using generalized quantum mechanical/molecular mechanical and machine learning potentials
Quantum Mechanics/Molecular Mechanics Simulations on NVIDIA and AMD Graphics Processing Units
Geometry Optimization: A Comparison of Different Open-Source Geometry Optimizers
Computer-aided drug design, quantum-mechanical methods for biological problems
Primer for Designing Main Protease (M<sup>pro</sup>) Inhibitors of SARS-CoV-2
Amber 2021: Reference Manual
Open Repository and Bibliography (University of Luxembourg) 2021cited by 171position: middle
Open-Source Multi-GPU-Accelerated QM/MM Simulations with AMBER and QUICK
Harnessing the Power of Multi-GPU Acceleration into the Quantum Interaction Computational Kernel Program
MRP.py: A Parametrizer of Post-Translationally Modified Residues
Computer-Aided Drug Design: Using Numbers to Your Advantage