QM/MM simulations identify the determinants of catalytic activity differences between type II dehydroquinase enzymes

por Lence, Emilio, van der Kamp, Marc W., González-Bello, Concepción, Mulholland, Adrian J.
Publicado 2018

Path to Actinorhodin: Regio- and Stereoselective Ketone Reduction by a Type II Polyketide Ketoreductase Revealed in Atomistic Detail

por Serapian, Stefano A., Crosby, John, Crump, Matthew P., van der Kamp, Marc W.
Publicado 2022

Reliable In Silico Ranking of Engineered Therapeutic TCR Binding Affinities with MMPB/GBSA

por Crean, Rory M., Pudney, Christopher R., Cole, David K., van der Kamp, Marc W.
Publicado 2022

Structure and Function in Homodimeric Enzymes: Simulations of Cooperative and Independent Functional Motions

por Wells, Stephen A., van der Kamp, Marc W., McGeagh, John D., Mulholland, Adrian J.
Publicado 2015

Loop Dynamics and Enzyme Catalysis in Protein Tyrosine Phosphatases

por Crean, Rory M., Biler, Michal, van der Kamp, Marc W., Hengge, Alvan C., Kamerlin, Shina C. L.
Publicado 2021

Catalytic mechanism of the colistin resistance protein MCR-1

por Suardíaz, Reynier, Lythell, Emily, Hinchliffe, Philip, van der Kamp, Marc, Spencer, James, Fey, Natalie, Mulholland, Adrian J.
Publicado 2021

Multiscale Simulations Identify Origins of Differential Carbapenem Hydrolysis by the OXA-48 β-Lactamase

por Hirvonen, Viivi H. A., Weizmann, Tal Moshe, Mulholland, Adrian J., Spencer, James, van der Kamp, Marc W.
Publicado 2022

Free energy along drug-protein binding pathways interactively sampled in virtual reality

por Deeks, Helen M., Zinovjev, Kirill, Barnoud, Jonathan, Mulholland, Adrian J., van der Kamp, Marc W., Glowacki, David R.
Publicado 2023

Active Site Loop Engineering Abolishes Water Capture in Hydroxylating Sesquiterpene Synthases

por Srivastava, Prabhakar L., Johns, Sam T., Walters, Rebecca, Miller, David J., Van der Kamp, Marc W., Allemann, Rudolf K.
Publicado 2023

Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

por Zhang, Xinglong, Bennie, Simon J., van der Kamp, Marc W., Glowacki, David R., Manby, Frederick R., Mulholland, Adrian J.
Publicado 2018

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

por van der Kamp, Marc W., Prentice, Erica J., Kraakman, Kirsty L., Connolly, Michael, Mulholland, Adrian J., Arcus, Vickery L.
Publicado 2018

Redesigning the Molecular Choreography to Prevent Hydroxylation in Germacradien-11-ol Synthase Catalysis

por Srivastava, Prabhakar L., Escorcia, Andrés M., Huynh, Florence, Miller, David J., Allemann, Rudolf K., van der Kamp, Marc W.
Publicado 2021

Crystal structure of the putative cyclase IdmH from the indanomycin nonribosomal peptide synthase/polyketide synthase

por Drulyte, Ieva, Obajdin, Jana, Trinh, Chi H., Kalverda, Arnout P., van der Kamp, Marc W., Hemsworth, Glyn R., Berry, Alan
Publicado 2019

Molecular Determinants of Carbocation Cyclisation in Bacterial Monoterpene Synthases

por Leferink, Nicole G. H., Escorcia, Andrés M., Ouwersloot, Bodi R., Johanissen, Linus O., Hay, Sam, van der Kamp, Marc W., Scrutton, Nigel S.
Publicado 2022

QM/MM Simulations Reveal the Determinants of Carbapenemase Activity in Class A β-Lactamases

por Chudyk, Ewa I., Beer, Michael, Limb, Michael A. L., Jones, Charlotte A., Spencer, James, van der Kamp, Marc W., Mulholland, Adrian J.
Publicado 2022

Structurally Informed Mutagenesis of a Stereochemically Promiscuous Aldolase Produces Mutants That Catalyze the Diastereoselective Syntheses of All Four Stereoisomers of 3-Deoxy-he...

por Royer, Sylvain F., Gao, Xuan, Groleau, Robin R., van der Kamp, Marc W., Bull, Steven D., Danson, Michael J., Crennell, Susan J.
Publicado 2022

Sensing Enzyme Activation Heat Capacity at the Single-Molecule Level Using Gold-Nanorod-Based Optical Whispering Gallery Modes

por Subramanian, Sivaraman, Jones, Hannah B.L., Frustaci, Simona, Winter, Samuel, van der Kamp, Marc W., Arcus, Vickery L., Pudney, Christopher R., Vollmer, Frank
Publicado 2021

Taming the Reactivity of Monoterpene Synthases To Guide Regioselective Product Hydroxylation

por Leferink, Nicole G. H., Ranaghan, Kara E., Battye, Jaime, Johannissen, Linus O., Hay, Sam, van der Kamp, Marc W., Mulholland, Adrian J., Scrutton, Nigel S.
Publicado 2019

Cryptic β-Lactamase Evolution Is Driven by Low β-Lactam Concentrations

por Fröhlich, Christopher, Gama, João A., Harms, Klaus, Hirvonen, Viivi H. A., Lund, Bjarte A., van der Kamp, Marc W., Johnsen, Pål J., Samuelsen, Ørjan, Leiros, Hanna-Kirsti S.
Publicado 2021

Peptide cargo tunes a network of correlated motions in human leucocyte antigens

por Hopkins, Jade R., Crean, Rory M., Catici, Dragana A. M., Sewell, Andrew K., Arcus, Vickery L., Van der Kamp, Marc W., Cole, David K., Pudney, Christopher R.
Publicado 2020