Dr. Andres M. Escorcia
Molecular Simulations and Design
Main Focus
My current research projects address the study of enzyme reactions by molecular dynamics (MD) simulations and (mainly) hybrid quantum mechanics/molecular mechanics (QM/MM) calculations, such as deubiquitinases, NiFe-hydrogenases, terpene synthases and lytic polysacharide (mono)oxygenases. I work in close cooperation with other members of the MSD group who are performing either MD simulations or quantum mechanics (QM) calculations on enzymes. I also contribute to the group by (co)supervising PhD students.
Curriculum Vitae
- Previous Academic Positions
Jan. 2021 - Mar. 2023: Assistant Professor, Universidad Icesi, Colombia.
Aug. 2018 – Dec. 2020: Postdoc, University of Bristol, United Kingdom, with Prof. Dr. Marc van der Kamp.
Aug. 2017 – Aug. 2018: Postdoc, Max-Planck-Institut für Dynamik komplexer technischer Systeme, Germany, with Prof. Dr. Matthias Stein.
Oct. 2015 – July 2017: Postdoc, Max-Planck-Institut für Kohlenforschung, Germany, with the late Prof. Dr. Walter Thiel.
March 2015: PhD, Chemistry, Universidad Industrial de Santander (UIS), Colombia, with Prof. Dr. Markus Doerr and Prof. Dr. Martha Daza.
Sept. 2008: BSc, Chemistry, Universidad Industrial de Santander (UIS), Colombia.
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Publications
Fully Oxidized State of the Oxygen-Tolerant [NiFe] Hydrogenase from Hydrogenophilus thermoluteolus SH: A Quantum Mechanics Cluster and Quantum Mechanics/Molecular Mechanics Study. Inorg. Chem. 2025, 64, 19, 9558-9570.
Activation and Reactivity of the Deubiquitinylase OTU Cezanne-2 from MD Simulations and QM/MM Calculations. J. Chem. Inf. Model. 2025, 65, 2, 921-936.
Simulation-Guided Engineering Enables a Functional Switch in Selinadiene Synthase toward Hydroxylation. ACS Catal. 2024, 14, 14, 11034-11043.
Molecular Determinants of Carbocation Cyclisation in Bacterial Monoterpene Synthases. ChemBioChem (2022), 23 (5), e202100688.
Redesigning the molecular choreography to prevent hydroxylation in germacradien-11-ol synthase catalysis. ACS Catalysis (2021), 11 (3), 1033-1041.
Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in Rhodopsins. Journal of Computational Chemistry (2020), 41 (26), 2278-2295.
QM/MM study of the taxadiene synthase mechanism. Journal of Computational Chemistry (2019), 40 (21), 1902-1910.
QM/MM investigation of the role of a second coordination shell arginine in [NiFe]-hydrogenases. Frontiers in Chemistry (2018) 6, 164.
Molecular dynamics study of taxadiene synthase catalysis. Journal of Computational Chemistry (2018), 39 (19), 1215-1225.
Quantum mechanics/molecular mechanics insights into the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B. ACS Catalysis (2017) 7, 115-127.
Computational study of the enantioselectivity of the O-acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B. Journal of Molecular Catalysis B: Enzymatic (2014) 108, 21-31.
Acetylation of (R,S)-propranolol catalyzed by Candida antarctica lipase B: An experimental and computational study. Journal of Molecular Catalysis B: Enzymatic (2013) 98, 21-29.
Kinetic resolution of (R,S)-methyl mandelate by immobilized lipase preparations from Candida antarctica B. Vitae (2011) 18, 29-38.
- Conferences
2024
I gave a talk and a poster presentation of our work on the deubiquitinase Cezanne-2 at the 2nd SIMPLAIX Workshop on Machine Learning for Multiscale Molecular Modeling and the Chemical Compound Space Conference, respectively. An abstract of our work can be found here.