Narjes Ansari

14PUBLICATIONS
35CO-AUTHORS
Computational chemistryBiomolecular modelling and designEvolutionary computationStochastic analysis and modellingStructural biology (incl. macromolecular modelling)
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Publications (14)

|May 07, 2026
Dual-LAO for calculating fast and robust relative binding free energies of simple and complex transformations.

|Oct 01, 2025
Targeting RNA with small molecules using state-of-the-art methods provides highly predictive affinities of riboswitch inhibitors.

Narjes Ansari, Chengwen Liu, Florent Hédin

|May 01, 2025
Lambda-ABF-OPES: Faster Convergence with High Accuracy in Alchemical Free Energy Calculations.

Narjes Ansari, Zhifeng Francis Jing, Antoine Gagelin

|Dec 05, 2023
Unexpected Single-Ligand Occupancy and Negative Cooperativity in the SARS-CoV-2 Main Protease.

Simone Albani, Elisa Costanzi, Gia Linh Hoang

|Aug 21, 2023
OneOPES, a Combined Enhanced Sampling Method to Rule Them All.

Valerio Rizzi, Simone Aureli, Narjes Ansari

|Oct 04, 2022
Rare Event Kinetics from Adaptive Bias Enhanced Sampling.

Dhiman Ray, Narjes Ansari, Valerio Rizzi

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Frequent Collaborators

4 joint publications

Valerio Rizzi

3 joint publications

Louis Lagardère

3 joint publications

Jérôme Hénin

2 joint publications

Paolo Carloni