Confinement induced stochastic sensing of charged coronene and perylene aggregates in α-hemolysin nanochannels Read More » December 22, 2025
DNA-Assisted Dispersion of Carbon Nanotubes and Comparison with Other Dispersing Agents Read More » December 22, 2025
Opening of large band gaps in metallic carbon nanotubes by mannose-functionalized dendrimers: Experiments and theory Read More » December 22, 2025
Multi-dimensional spectral gap optimization of order parameters (SGOOP) through conditional probability factorization Read More » December 22, 2025
Can One Trust Kinetic and Thermodynamic Observables from Biased Metadynamics Simulations?: Detailed Quantitative Benchmarks on Millimolar Drug Fragment Dissociation Read More » December 22, 2025
Phase Behavior of Pure PSPC and PEGylated Multicomponent Lipid and Their Interaction with Paclitaxel: An All-Atom MD Study Read More » December 22, 2025
Integrated docking and enhanced sampling-based selection of repurposing drugs for SARS-CoV-2 by targeting host dependent factors Read More » December 22, 2025
Metadynamics-based enhanced sampling protocol for virtual screening: case study for 3CLpro protein for SARS-CoV-2 Read More » December 22, 2025
Mechanistic insights of key host proteins and potential repurposed inhibitors regulating SARS-CoV-2 pathway Read More » December 22, 2025
Probing the Molecular Interactions of A22 with Prokaryotic Actin MreB and Eukaryotic Actin: A Computational and Experimental Study Read More » December 22, 2025
