Dr Marc W Van Der Kamp

Research Output

Research Output per year

2007 2020

• 65 Article (Academic Journal)

Research Output per year

Research Output per year

Search results

• Article (Academic Journal)

  Ab initio QM/MM modelling of acetyl-CoA deprotonation in the enzyme

  Van der Kamp, MW., Perruccio, F. & Mulholland, AJ., Apr 2007, In : Journal of Molecular Graphics and Modelling. 26, p. 676 - 690 15 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review
  17 Citations (Scopus)

• Affinity of Avr2 for tomato cysteine protease Rcr3 correlates with the Avr2-triggered Cf-2-mediated hypersensitive response

  Van't Klooster, J. W., Van der Kamp, M. W., Vervoort, J., Beekwilder, J., Boeren, S., Joosten, M. H. A. J., Thomma, B. P. H. J. & De Wit, P. J. G. M., Jan 2011, In : Molecular Plant Pathology. 12, 1, p. 21-30 10 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Lycopersicon esculentum
  • Cysteine Proteases
  • Disulfides
  • Cysteine
  • Amino Acids
  16 Citations (Scopus)

• A multiscale simulation approach to modelling drug-protein binding kinetics

  Haldar, S., Comitani, F., Saladino, G., Woods, C., Van der Kamp, M., Mulholland, A. & Gervasio, F. L., 13 Sep 2018, In : Journal of Chemical Theory and Computation. 9 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Drug Design
  • Protein Binding
  • Kinetics
  • Mechanics
  • Free Association
  16 Citations (Scopus)

  182 Downloads (Pure)

• An Efficient Computational Assay for β-Lactam Antibiotic Breakdown by Class A β-Lactamases

  Hirvonen, V., Hammond, K., Chudyk, E., Limb, M., Spencer, J., Mulholland, A. & Van der Kamp, M., 30 Jul 2019, In : Journal of Chemical Information and Modeling. 59, 8, p. 3365-3369 5 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Lactams
  • Antibiotics
  • Carbapenems
  • Assays
  • simulation
  7 Citations (Scopus)

  53 Downloads (Pure)

• An Esterase-like Lyase Catalyzes Acetate Elimination in Spirotetronate/Spirotetramate Biosynthesis

  Lees, N. R., Han, L-C., Byrne, M., Davies, J., Parnell, A., Moreland, P., Stach, J. E. M., Van der Kamp, M., Willis, C. & Race, P., 18 Feb 2019, In : Angewandte Chemie - International Edition. 58, 8, p. 2305-2309 5 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Esterases
  • Biosynthesis
  • Lyases
  • Acetates
  • Enzymes
  3 Citations (Scopus)

  109 Downloads (Pure)

• A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

  Bennie, S., Van der Kamp, M., Pennifold, R., Stella, M., Manby, F. & Mulholland, A., 14 Jun 2016, In : Journal of Chemical Theory and Computation. 12, 6, p. 2689-2697 9 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Citrate (si)-Synthase
  • Density Functional Theory
  • Acetyl Coenzyme A
  • Mechanics
  • Protons
  36 Citations (Scopus)

  398 Downloads (Pure)

• A Rieske oxygenase/epoxide hydrolase-catalysed reaction cascade creates oxygen heterocycles in mupirocin biosynthesis

  Wang, L., Parnell, A., Williams, C., Bakar, N. A., Challand, M. R., van der Kamp, M. W., Simpson, T. J., Race, P. R., Crump, M. P. & Willis, C. L., Dec 2018, In : Nature Catalysis. 1, 12, p. 968-976 9 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Cyclization
  • Biosynthesis
  • Mupirocin
  • Oxygenases
  • Epoxide Hydrolases
  3 Citations (Scopus)

  232 Downloads (Pure)

• Atomistic non-adiabatic dynamics of the LH2 complex with a GPU-accelerated ab initio exciton model

  Sisto, A., Van der Kamp, M., Stross, C., O'Connor, M., McIntosh-Smith, S., Johnson, G. T., Hohenstein, E. G., Manby, F., Glowacki, D. & Martinez, T., 21 Jun 2017, In : Physical Chemistry Chemical Physics. 19, 23, p. 14924-14936 13 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Excitons
  • Chromophores
  • Excitation energy
  • Density functional theory
  • Absorption spectra
  30 Citations (Scopus)

  273 Downloads (Pure)

• Biomolecular simulation and modelling: status, progress and prospects

  van der Kamp, M. W., Shaw, K. E., Woods, C. J. & Mulholland, A. J., 6 Dec 2008, In : Journal of the Royal Society Interface. 5 Suppl 3, p. S173-90

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Physics
  63 Citations (Scopus)

• Biomolecular simulations: from dynamics and mechanisms to computational assays of biological activity

  Huggins, D. J., Biggin, P. C., Dämgen, M. A., Essex, J. W., Harris, S. A., Henchman, R. H., Khalid, S., Kuzmanic, A., Laughton, C. A., Michel, J., Mulholland, A. J., Rosta, E., Sansom, M. S. P. & van der Kamp, M. W., 27 Sep 2018, In : Wiley Interdisciplinary Reviews: Computational Molecular Science. 23 p., e1393.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Molecular mechanics
  • Statistical mechanics
  • Biochemistry
  • Bioactivity
  • Assays
  42 Citations (Scopus)

  259 Downloads (Pure)

• Combined quantum mechanics/molecular mechanics (QM/MM) methods in computational enzymology

  van der Kamp, M. W. & Mulholland, A. J., 23 Apr 2013, In : Biochemistry. 52, 16, p. 2708-28 21 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Mechanics
  • Enzymes
  • Drug Design
  • Molecular Dynamics Simulation
  • Mutagenesis
  323 Citations (Scopus)

• Comparison of ab Initio, DFT, and Semiempirical QM/MM Approaches for Description of Catalytic Mechanism of Hairpin Ribozyme

  Mlýnský, V., Banáš, P., Šponer, J., van der Kamp, M. W., Mulholland, A. J. & Otyepka, M., 13 Feb 2014, In : Journal of Chemical Theory and Computation. 10, 4, p. 1608-1622 15 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • hairpin ribozyme
  • Guanine
  • Catalytic RNA
  • Myeloma Proteins
  • Adenine
  41 Citations (Scopus)

• Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate

  Rodriguez, A., Oliva, C., Gonzalez, M., Van der Kamp, MW. & Mulholland, AJ., Aug 2007, In : Journal of Physical Chemistry B. 111 (44), p. 12909 - 12915 7 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review
  28 Citations (Scopus)

• Computational enzymology: insight into biological catalysts from modelling

  van der Kamp, M. W. & Mulholland, A. J., Dec 2008, In : Natural Product Reports. 25, 6, p. 1001-14 14 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Molecular mechanics
  • Quantum theory
  • Mechanics
  • Catalysts
  • Enzymes
  35 Citations (Scopus)

• Conformational Change and Ligand Binding in the Aristolochene Synthase Catalytic Cycle

  van der Kamp, M. W., Sirirak, J., Zurek, J., Allemann, R. K. & Mulholland, A. J., 12 Nov 2013, In : Biochemistry. 52, 45, p. 8094-8105 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review
  27 Citations (Scopus)

• Conformation control of the histidine kinase BceS of Bacillus subtilis by its cognate ABC-transporter facilitates need-based activation of antibiotic resistance

  Van Der Kamp, M. W., 9 Sep 2020, (Accepted/In press) In : Molecular Microbiology.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

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

  Drulyte, I., Obajdin, J., Trinh, C. H., Kalverda, A., Van der Kamp, M. W., Hemsworth, G. R. & Berry, A., 24 Oct 2019, In : IUCrJ. 6, 6, p. 1120 - 1133 14 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • indanomycin
  • non-ribosomal peptide synthase
  • Polyketide Synthases
  • Catalytic Domain
  • Protein Subunits
  139 Downloads (Pure)

• Diverse effects on the native β-sheet of the human prion protein due to disease-associated mutations

  Chen, W., van der Kamp, M. W. & Daggett, V., 16 Nov 2010, In : Biochemistry. 49, 45, p. 9874-81 8 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Prion Proteins
  • Mutation
  • Prion Diseases
  • Molecular Dynamics Simulation
  • Point Mutation
  34 Citations (Scopus)

• Dynameomics: a comprehensive database of protein dynamics

  van der Kamp, M. W., Schaeffer, R. D., Jonsson, A. L., Scouras, A. D., Simms, A. M., Toofanny, R. D., Benson, N. C., Anderson, P. C., Merkley, E. D., Rysavy, S., Bromley, D., Beck, D. A. C. & Daggett, V., 14 Mar 2010, In : Structure. 18, 4, p. 423-35 13 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Protein Databases
  • Protein Folding
  • Databases
  • Proteins
  • Protein Unfolding
  101 Citations (Scopus)

• Dynameomics: protein dynamics and unfolding across fold space

  Jonsson, A. L., Schaeffer, R. D., Van der Kamp, M. W. & Daggett, V., 2011, In : BioMolecular Concepts. 1, p. 335-344 10 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

• Dynamical origins of heat capacity changes in enzyme-catalysed reactions

  Van Der Kamp, M. W., Prentice, E. J., Kraakman, K. L., Connolly, M., Mulholland, A. J. & Arcus, V. L., 21 Mar 2018, In : Nature Communications. 9, 1, 7 p., 1177.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • enzymes
  • Specific heat
  • specific heat
  • Hot Temperature
  • Enzymes
  25 Citations (Scopus)

  276 Downloads (Pure)

• Enlighten2: molecular dynamics simulations of protein-ligand systems made accessible

  Zinovjev, K. & Van Der Kamp, M. W., 15 Oct 2020, In : Bioinformatics. 36, 20, p. 5104-5106 3 p., btaa643.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Molecular Dynamics Simulation
  • Ligands
  • Molecular dynamics
  • Protein
  • Proteins

• Enzymatic synthesis of natural (+)-aristolochene from a non-natural substrate

  Faraldos, J. A., Grundy, D. J., Cascon, O., Leoni, S., Van der Kamp, M. & Allemann, R. K., 18 Dec 2016, In : Chemical Communications. 52, 97, p. 14027-14030 4 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • aristolochene
  • germacrene A
  • farnesyl pyrophosphate
  • Isomers
  • Positive ions
  3 Citations (Scopus)

  405 Downloads (Pure)

• Enzyme Evolution and the Temperature Dependence of Enzyme Catalysis

  Arcus, V. L., Van Der Kamp, M. W., Pudney, C. R. & Mulholland, A. J., 1 Dec 2020, In : Current Opinion in Structural Biology. 65, p. 96-101 6 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Catalysis
  • Temperature
  • Enzymes
  • Climate Change
  • Thermodynamics

• Evolution of dynamical networks enhances catalysis in a designer enzyme

  Bunzel, A. A., Anderson, J. L. R., Van Der Kamp, M. W. & Mulholland, A. J., 23 Aug 2020, (Unpublished) In : bioRxiv. 15 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  File

  • Catalysis
  • Specific heat
  • Chemical activation
  • Enzymes
  • Catalyst activity
  81 Downloads (Pure)

• Experiment and Simulation Reveal How Mutations in Functional Plasticity Regions Guide Plant Monoterpene Synthase Product Outcome

  Leferink, N. G. H., Ranaghan, K. E., Karuppiah, V., Currin, A., Van Der Kamp, M. W., Mulholland, A. J. & Scrutton, N. S., 4 May 2018, In : ACS Catalysis. 8, 5, p. 3780-3791 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • pinene cyclase I
  • Monoterpenes
  • Cyclization
  • Cations
  • Plasticity
  7 Citations (Scopus)

  292 Downloads (Pure)

• Exposing the Interplay Between Enzyme Turnover, Protein Dynamics and the Membrane Environment in Monoamine Oxidase B

  Jones, H. B. L., Crean, R., Mullen, A., Kendrick, E. G., Bull, S. D., Wells, S., Carbery, D. R., MacMillan, F., Van der Kamp, M. & Pudney, C. R., 7 May 2019, In : Biochemistry. 58, 18, p. 2362-2372 11 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Monoamine Oxidase
  • flavin semiquinone
  • Membrane Proteins
  • Enzymes
  • Drug Design
  43 Downloads (Pure)

• High-level QM/MM modelling predicts an arginine as the acid in the condensation reaction catalysed by citrate synthase

  van der Kamp, M. W., Perruccio, F. & Mulholland, A. J., 28 Apr 2008, In : Chemical Communications. 16, p. 1874-6 3 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • citryl-coenzyme A
  • Arginine
  • Condensation reactions
  • Citrate (si)-Synthase
  • Protons
  33 Citations (Scopus)

• How Static Disorder Mimics Decoherence in Anisotropy Pump-Probe Experiments on Purple-Bacteria Light Harvesting Complexes

  Stross, C., Van der Kamp, M., Oliver, T. A. A., Harvey, J., Linden, N. & Manby, F., 10 Nov 2016, In : Journal of Physical Chemistry B. 120, 44, p. 11449-11463 15 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Proteobacteria
  • Anisotropy
  • Pumps
  • Excitons
  • Experiments
  6 Citations (Scopus)

  202 Downloads (Pure)

• Identification of the quinolinedione inhibitor binding site in Cdc25 phosphatase B through docking and molecular dynamics simulations

  Ge, Y., van der Kamp, M., Malaisree, M., Liu, D., Liu, Y. & Mulholland, A. J., 1 Nov 2017, In : Journal of Computer-Aided Molecular Design. 31, 11, p. 995-1007 13 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Phosphatases
  • cdc25 Phosphatases
  • phosphatases
  • Binding sites
  • inhibitors
  8 Citations (Scopus)

  280 Downloads (Pure)

• Influence of pH on the human prion protein: insights into the early steps of misfolding

  van der Kamp, M. W. & Daggett, V., 6 Oct 2010, In : Biophysical Journal. 99, 7, p. 2289-98 10 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Prion Proteins
  • Prion Diseases
  • Molecular Dynamics Simulation
  • Recombinant Proteins
  • Water
  58 Citations (Scopus)

• "Lethal Synthesis" of Fluorocitrate by Citrate Synthase Explained through QM/MM Modeling

  Van der Kamp, MW., McGeagh, JD. & Mulholland, AJ., 2011, In : Angewandte Chemie - International Edition. 50, 44, p. 10349-10351 3 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • fluoroacetyl-coenzyme A
  • fluorocitrate
  • Citrate (si)-Synthase
  • Enzymes
  14 Citations (Scopus)

• Loop Motion in Triosephosphate Isomerase is not a Simple Open and Shut Case

  Liao, Q., Kulkarni, Y., Sengupta, U., Petrovic, D., Mulholland, A., Van der Kamp, M., Strodel, B. & Kamerlin, S. C. L., 21 Nov 2018, In : Journal of the American Chemical Society. 140, 46, p. 15889-15903 15 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Triose-Phosphate Isomerase
  • Conformations
  • Catalysis
  • Crystal structure
  • Enzymes
  21 Citations (Scopus)

  438 Downloads (Pure)

• Mitochondrial import, health and mtDNA copy number variability using Type II and Type V CRISPR effectors

  Anton, Z., Mullally, G. E. L., Ford, H. C., Van Der Kamp, M. W., Szczelkun, M. D. & Lane, J. D., 16 Sep 2020, In : Journal of Cell Science. 133, jcs248468.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Clustered Regularly Interspaced Short Palindromic Repeats
  • Mitochondrial DNA
  • Guide RNA
  • Mitochondrial Genome
  • Health

• Molecular dynamics as an approach to study prion protein misfolding and the effect of pathogenic mutations

  van der Kamp, M. W. & Daggett, V., 2011, In : Current Topics in Medical Chemistry. 305, p. 169-97 29 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Prion Proteins
  • Molecular dynamics
  • Conformations
  • Computer simulation
  • Proteins
  25 Citations (Scopus)

  377 Downloads (Pure)

• Molecular rules underpinning enhanced affinity binding of human T cell receptors engineered 2 for immunotherapy

  Crean, R. M., MacLachlan, B. J., Madura, F., Whalley, T., Rizkallah, P. J., Holland, C. J., McMurran, C., Harper, S., Godkin, A., Sewell, A. K., Pudney, C. R., Van Der Kamp, M. W. & Cole, D. K., 25 Sep 2020, In : Molecular Therapy. 18, p. 443-456 14 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • T-Cell Antigen Receptor
  • Immunotherapy
  • HLA Antigens
  • Peptides
  • Molecular Dynamics Simulation
  20 Downloads (Pure)

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

  Zhang, X., Bennie, S., Van der Kamp, M., Glowacki, D., Manby, F. & Mulholland, A., 14 Feb 2018, In : Royal Society Open Science. 5, 9 p., 171390.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Citrate (si)-Synthase
  • fluoroacetyl-coenzyme A
  • Mechanics
  • Density Functional Theory
  • Fluoroacetates
  15 Citations (Scopus)

  263 Downloads (Pure)

• Multi-scale Simulation Reveals that an Amino Acid Substitution Increases Photosensitizing Reaction Inputs in Rhodopsins

  Hernández-Rodríguez, E. W., Escorcia Cabrera, A. M., Van Der Kamp, M. W., Montero-Alejo, A. L. & Caballero, J., 5 Aug 2020, In : Journal of Computational Chemistry.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Rhodopsin
  • Substitution reactions
  • Excited states
  • Amino Acids
  • Molecular oxygen

• Multiscale simulations of clavulanate inhibition identify the reactive complex in class A β-lactamases and predict efficiency of inhibition

  Fritz, R., Alzate-Morales, J. H., Spencer, J., Mulholland, A. J. & Van Der Kamp, M. W., 29 May 2018, In : Biochemistry. 4 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Reactive Inhibition
  • Clavulanic Acid
  • Efficiency
  • Mechanics
  • Inhibition (Psychology)
  8 Citations (Scopus)

  201 Downloads (Pure)

• On the Temperature Dependence of Enzyme-catalyzed Rates

  Arcus, VL., Prentice, E. J., Hobbs, JK., Mulholland, A. J., Van der Kamp, M. W., Pudney, C. R., Parker, EJ. & Schipper, L. A., 29 Mar 2016, In : Biochemistry. 55, 12, p. 1681–1688 8 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Temperature
  • Enzymes
  • Catalysis
  • Protein Stability
  • Ecosystem
  82 Citations (Scopus)

  386 Downloads (Pure)

• Pathogenic mutations in the hydrophobic core of the human prion protein can promote structural instability and misfolding

  van der Kamp, M. W. & Daggett, V., 10 Dec 2010, In : Journal of Molecular Biology. 404, 4, p. 732-48 17 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Prion Proteins
  • Prion Diseases
  • Mutation
  • Molecular Dynamics Simulation
  • Proteins
  87 Citations (Scopus)

  524 Downloads (Pure)

• Peptide cargo tunes a network of correlated motions in human leukocyte antigens

  Hopkins, J. R., Crean, R. M., Catici, D. A. M., Sewell, A. K., Arcus, V. L., Van Der Kamp, M. W., Cole, D. & Pudney, C. R., 5 Mar 2020, In : FEBS Journal. 17 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • HLA Antigens
  • Peptides
  • Rigidity
  • Tuning
  • Immune system
  41 Downloads (Pure)

• QM/MM modelling of ketosteroid isomerase reactivity indicates that active site closure is integral to catalysis

  van der Kamp, M. W., Chaudret, R. & Mulholland, A. J., Jul 2013, In : FEBS Journal. 280, 13, p. 3120-3131 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • Ketosteroids
  • Molecular mechanics
  • Quantum theory
  • Isomerases
  • Catalysis
  24 Citations (Scopus)

• QM/MM simulations as an assay for carbapenemase activity in class A β-lactamases

  Chudyk, E. I., Limb, M. A. L., Jones, C., Spencer, J., van der Kamp, M. W. & Mulholland, A. J., 7 Dec 2014, In : Chemical Communications. 50, 94, p. 14736-14739 4 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Antibiotics
  • carbapenemase
  • Assays
  • Enzymes
  • Anti-Bacterial Agents
  21 Citations (Scopus)

  289 Downloads (Pure)

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

  Lence, E., van der Kamp, M. W., González-Bello, C. & Mulholland, A. J., 20 Jun 2018, In : Organic and Biomolecular Chemistry. 16, 24, p. 4443-4455 13 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • 3-dehydroquinate dehydratase
  • catalytic activity
  • Catalyst activity
  • enzymes
  • determinants
  3 Citations (Scopus)

  254 Downloads (Pure)

• Quantum mechanics/molecular mechanics simulations identify the ring-opening mechanism of creatininase

  Jitonnom, J., Mujika, J. I., van der Kamp, M. W. & Mulholland, A. J., 15 Nov 2017, In : Biochemistry. 56, 48, p. 6377-6388 12 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • creatininase
  • Mechanics
  • Water
  • Protons
  • Amidohydrolases
  6 Citations (Scopus)

  209 Downloads (Pure)

• Rapid estimation of catalytic efficiency by cumulative atomic multipole moments: application to ketosteroid isomerase mutants

  Beker, W. L., Van der Kamp, M. W., Mulholland, A. J. & Sokalski, W. A., 14 Feb 2017, In : Journal of Chemical Theory and Computation. 13, 2, p. 945-955 11 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Ketosteroids
  • Isomerases
  • Static Electricity
  • Enzymes
  • Amino Acids
  5 Citations (Scopus)

  290 Downloads (Pure)

• Reaction Mechanism of N-Acetylneuraminic Acid Lyase Revealed by a Combination of Crystallography, QM/MM Simulation, and Mutagenesis

  Daniels, A. D., Campeotto, I., van der Kamp, M. W., Bolt, A. H., Trinh, C. H., Phillips, S. E. V., Pearson, A. R., Nelson, A., Mulholland, A. J. & Berry, A., Apr 2014, In : ACS Chemical Biology. 9, 4, p. 1025-1032 8 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  • N-acetylneuraminate lyase
  • Mutagenesis
  • Crystallography
  • Carbon
  • Enzymes
  29 Citations (Scopus)

• Simulations of membrane-bound diglycosylated human prion protein reveal potential protective mechanisms against misfolding

  Cheng, C. J., Koldsø, H., Van der Kamp, M., Schiøtt, B. & Daggett, V., Jul 2017, In : Journal of Neurochemistry. 142, 1, p. 171-182 13 p.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review

  Open Access

  File

  • Prion Proteins
  • Membranes
  • Post Translational Protein Processing
  • pH effects
  • PrPC Proteins
  5 Citations (Scopus)

  228 Downloads (Pure)

• Small changes in hydration determine cephalosporinase activity of OXA-48 β-lactamases

  Hirvonen, V. H. A., Mulholland, A. J., Spencer, J. & Van Der Kamp, M. W., 15 May 2020, In : ACS Catalysis.

  Research output: Contribution to journal › Article (Academic Journal) › peer-review