Katya Ahmad

Enhanced-Sampling Simulations for the Estimation of Ligand Binding Kinetics: Current Status and Perspective

P. Carloni, Riccardo Capelli, A. Rizzi, 2022, Frontiers in Molecular Biosciences.

Sequence-dependent structural properties of B-DNA: what have we learned in 40 years?

Juan Pablo Arcon, J. Maddocks, T. Bishop, 2021, Biophysical Reviews.

Principles of Small-Molecule Transport through Synthetic Nanopores.

P. Coveney, R. Tampé, Z. Siwy, 2021, ACS nano.

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

P. Carloni, Bharath Raghavan, E. Ippoliti, 2023, J. Chem. Inf. Model..

Structure and dynamics of an archetypal DNA nanoarchitecture revealed via cryo-EM and molecular dynamics simulations

P. Coveney, E. Orlova, S. Howorka, 2023, Nature communications.