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Molecules (Basel, Switzerland)|June 24, 2022
Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation StudiesArulsamy Kulandaisamy, Murugesan Panneerselvam, Rajadurai Vijay Solomon, et al.Physical Chemistry Chemical Physics : PCCP|September 12, 2025
Photophysical, thermodynamic and molecular docking studies on the comparative binding interaction of biosynthesized silver nanoparticles with homologous serum proteins: a comprehensive analysis of the interaction mechanisms at both the molecular and nanoscale levelsAmar Ghosh, Himal Das, Murugesan Panneerselvam, et al.ACS Omega|March 10, 2025
Methodological Approach Based on Structural Parameters, Vibrational Frequencies, and MMFF94 Bond Charge Increments for Platinum-Based CompoundsGloria Castañeda-Valencia, Lucas F Gama, Murugesan Panneerselvam, et al.ACS Omega|December 1, 2025
Theoretical Insights into ESIPT and GSIPT in Schiff Base Cu(II)-BSSMO Complexes: Substituent Effects Explored via DFT, Molecular Docking, and Dynamics Simulations for Optoelectronic and Biomedical ApplicationsMurugesan Panneerselvam, Anantha Narayanan Sri Gayathri, Singaravel Nathiya, et al.ACS Omega|October 14, 2024
Parallel Plate Capacitor Model at the Nanoscale for Stable and Gigantic SERS Activity of the 4-MBA@R-AuNP-4-MBA@R-AuNP SystemAmar Ghosh, Murugesan Panneerselvam, Sourav Mondal, et al.International Journal of Biological Macromolecules|August 22, 2024
Multifaceted exploration of acylthiourea compounds: In vitro cytotoxicity, DFT calculations, molecular docking and dynamics simulation studiesJebiti Haribabu, Geetha Madhavan, Srividya Swaminathan, et al.Physical Chemistry Chemical Physics : PCCP|May 18, 2026
Indole-capped gold nanoprisms as multifunctional nano-platforms: DNA binding, mercury sensing, and biological activitiesAmar Ghosh, Murugesan Panneerselvam, Himal Das, et al.Pageof 2