Olga V. Kalinina

Simulated tempering-enhanced umbrella sampling improves convergence of free energy calculations of drug membrane permeation

J. Hub, C. Lehr, C. F. Sousa, 2022, bioRxiv.

MetaProFi: an ultrafast chunked Bloom filter for storing and querying protein and nucleotide sequence data for accurate identification of functionally relevant genetic variants

S. K. Srikakulam, Fawaz Dabbaghie, Sebastian Keller, 2023, Bioinformatics.

Artificial intelligence for natural product drug discovery

Marwin H. S. Segler, Roger G. Linington, Katherine R. Duncan, 2023, Nature Reviews Drug Discovery.

The post-translational amino acid epimerase BotH defines a new group of atypical alpha/beta-hydrolase-fold enzymes

A. Truman, Laura Franz, A. Luzhetskyy, 2020 .

Simulated Tempering-Enhanced Umbrella Sampling Improves Convergence of Free Energy Calculations of Drug Membrane Permeation.

J. Hub, C. Lehr, Robert A. Becker, 2023, Journal of chemical theory and computation.

DataSAIL: Data Splitting Against Information Leakage

David B. Blumenthal, Olga V. Kalinina, Roman Joeres, 2023, bioRxiv.

Machine learning and phylogenetic analysis allow for predicting antibiotic resistance in M. tuberculosis

O. Bochkareva, Olga V. Kalinina, Alper Yurtseven, 2023, bioRxiv.