Scalable molecular dynamics on CPU and GPU architectures with NAMD

• Polyglutamine expansion induced dynamic misfolding of androgen receptor

  2025 Protein Science article Neuroscience Genetic Neurodegenerative Diseases Open access

  1

  citations
• Target Bioconjugation of Protein Through Chemical, Molecular Dynamics, and Artificial Intelligence Approaches

  2024 Metabolites article Chemistry Click Chemistry and Applications Open access

  1

  citations
• Hydrogen-Bonding and Hydrophobic Interaction Networks as Structural Determinants of Microbial Rhodopsin Function

  2024 The Journal of Physical Chemistry B article Neuroscience Photoreceptor and optogenetics research

  8

  citations
• Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids

  2024 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access

  14

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access

  58

  citations
• Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations

  2023 ChemRxiv preprint Physics and Astronomy Advanced Chemical Physics Studies Open access

  1

  citations
• Diclofenac and other non-steroidal anti-inflammatory drugs (NSAIDs) are competitive antagonists of the human P2X3 receptor

  2023 Frontiers in Pharmacology article Biochemistry, Genetics and Molecular Biology Adenosine and Purinergic Signaling Open access

  8

  citations
• Diclofenac and other Non-Steroidal Anti-Inflammatory Drugs (NSAIDs) are Competitive Antagonists of the human P2X3 Receptor

  2022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Adenosine and Purinergic Signaling Open access

  0

  citations
• g_elpot: A Tool for Quantifying Biomolecular Electrostatics from Molecular Dynamics Trajectories

  2021 Journal of Chemical Theory and Computation article Chemistry Electrostatics and Colloid Interactions Open access

  18

  citations
• Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease

  2021 Molecules article Computer Science Computational Drug Discovery Methods Open access

  21

  citations
• CGMD Platform: Integrated Web Servers for the Preparation, Running, and Analysis of Coarse-Grained Molecular Dynamics Simulations

  2020 Molecules article Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access

  21

  citations

11 results