Titus Sebastiaan van Erp

Professor Titus Sebastiaan van Erp is affiliated with the Department of Chemistry at the Norwegian University of Science and Technology (NTNU), where he has worked since 2016. His research focuses on advancing molecular simulation techniques to study complex biological and industrial processes without approximations, particularly through path sampling methods for rare events.

• 2016 – Present: Professor, NTNU
• 2012 – 2016: Associate Professor, NTNU
• 2006: Centre-of-Excellence Fellow, Leuven
• 2004: Marie Curie Fellow

His research develops innovative methodologies like RETIS and REPPTIS to enhance simulation accuracy and expand accessible time/system scales. He has supervised students in DNA denaturation, electron transfer reactions, and protein folding studies.

Recent publications analyze NaCl dissociation, ABL-imatinib kinetics, and permeation mechanisms. His work involves Python-based PyRETIS software development and collaborations across computational chemistry, biophysics, and materials science.

• 2025: NaCl Dissociation via Predictive Power Path Sampling
• 2025: RETIS/REPPTIS for Biomolecular Kinetics
• 2024: PyRETIS 3 for Boundary-Free Rare Events

Scientific recognitions include:

• Centre-of-Excellence Fellowship (2006)
• Marie Curie Fellowship (2004)

He has advised multiple students in masters theses on molecular simulation, including projects on DNA unwinding, electron transfer, and protein folding. His lab integrates algorithm development with applications in chemical reactions, biomolecular systems, and nanoscale materials.