Dr Marc W Van Der Kamp

M.Sc.(Wageningen), PhD(Bristol)

  • BS8 1TD

20072020

Research output per year

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Research Output

  • 62 Article (Academic Journal)
2020

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

Zinovjev, K. & Van Der Kamp, M. W., 11 Jul 2020, (Accepted/In press) In : Bioinformatics. btaa643.

Research output: Contribution to journalArticle (Academic Journal)

Enzyme Evolution and the Temperature Dependence of Enzyme Catalysis

Arcus, V. L., Van Der Kamp, M. W., Pudney, C. R. & Mulholland, A. J., 4 Jun 2020, (Accepted/In press) In : Current Opinion in Structural Biology.

Research output: Contribution to journalArticle (Academic Journal)

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., 22 Jul 2020, (Accepted/In press) In : Molecular Therapy.

Research output: Contribution to journalArticle (Academic Journal)

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 journalArticle (Academic Journal)

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 journalArticle (Academic Journal)

Open Access
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30 Downloads (Pure)

Visualizing the protons in a metalloenzyme electron proton transfer pathway

Kwon, H., Basran, J., Devos, J. M., Suardiaz Del Rio, R., Van Der Kamp, M. W., Mulholland, A. J., Schrader, T. E., Ostermann, A., Blakeley, M. P., Moody, P. C. E. & Raven, E., 9 Mar 2020, In : Proceedings of the National Academy of Sciences of the United States of America.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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141 Downloads (Pure)
2019

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 journalArticle (Academic Journal)

Open Access
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4 Citations (Scopus)
10 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 journalArticle (Academic Journal)

Open Access
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2 Citations (Scopus)
68 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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114 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 journalArticle (Academic Journal)

Open Access
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22 Downloads (Pure)

Taming the reactivity of monoterpene synthases to guide regioselective product hydroxylation

Leferink, N. G. H., Ranaghan, K. E., Battye, J., Johannissen, L. O., Hay, S., Van Der Kamp, M. W., Mulholland, A. J. & Scrutton, N. S., 3 Dec 2019, In : ChemBioChem. 7 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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159 Downloads (Pure)

The predominance of nucleotidyl activation in bacterial phosphonate biosynthesis

Rice, K., Batul, K., Whiteside, J., Kelso, J., Papinski, M., Schmidt, E., Pratasouskaya, A., Wang, D., Sullivan, R., Bartlett, C., Weadge, J., Van der Kamp, M., Moreno-Hagelsieb, G., Suits, M. & Horsman, G., 16 Aug 2019, In : Nature Communications. 10, 1, 12 p., 3698 (2019).

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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158 Downloads (Pure)

Unpicking the Cause of Stereoselectivity in Actinorhodin Ketoreductase Variants with Atomistic Simulations

Serapian, S. & Van der Kamp, M., 1 Mar 2019, In : ACS Catalysis. 9, 3, p. 2381-2394 14 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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2 Citations (Scopus)
62 Downloads (Pure)

Visualizing protein–ligand binding with chemical energy-wise decomposition (CHEWD): application to ligand binding in the kallikrein-8 S1 Site

Raza, S., Ranaghan, K., Van der Kamp, M., Woods, C., Mulholland, A. & Azam, S. S., 15 May 2019, In : Journal of Computer-Aided Molecular Design. 33, 5, p. 461-475 15 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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3 Citations (Scopus)
61 Downloads (Pure)
2018

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 journalArticle (Academic Journal)

Open Access
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10 Citations (Scopus)
142 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 journalArticle (Academic Journal)

Open Access
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3 Citations (Scopus)
177 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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27 Citations (Scopus)
188 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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22 Citations (Scopus)
236 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 journalArticle (Academic Journal)

Open Access
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5 Citations (Scopus)
263 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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17 Citations (Scopus)
369 Downloads (Pure)
Open Access
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14 Citations (Scopus)
225 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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7 Citations (Scopus)
166 Downloads (Pure)

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

Lence Quintana, E., Van der Kamp, M., González-Bello, C. & Mulholland, A., 16 May 2018, In : Organic and Biomolecular Chemistry. 16, 24, p. 4443-4455

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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3 Citations (Scopus)
224 Downloads (Pure)

Uncovering the Relationship between the Change in Heat Capacity for Enzyme Catalysis and Vibrational Frequency through Isotope Effect Studies

Jones, H. B. L., Crean, R. M., Matthews, C., Troya, A. B., Danson, M. J., Bull, S. D., Arcus, V. L., Van Der Kamp, M. W. & Pudney, C. R., 28 Apr 2018, In : ACS Catalysis. 8, p. 5340-5349 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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6 Citations (Scopus)
177 Downloads (Pure)

Understanding Complex Mechanisms of Enzyme Reactivity: The Case of Limonene-1,2-Epoxide Hydrolases

Rinaldi, S., Van Der Kamp, M. W., Ranaghan, K. E., Mulholland, A. J. & Colombo, G., 6 Jul 2018, In : ACS Catalysis. 8, 7, p. 5698-5707 10 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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9 Citations (Scopus)
194 Downloads (Pure)
2017

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 journalArticle (Academic Journal)

Open Access
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25 Citations (Scopus)
223 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 journalArticle (Academic Journal)

Open Access
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7 Citations (Scopus)
252 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 journalArticle (Academic Journal)

Open Access
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5 Citations (Scopus)
176 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 journalArticle (Academic Journal)

Open Access
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5 Citations (Scopus)
239 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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5 Citations (Scopus)
196 Downloads (Pure)

Structural basis of catalysis in the bacterial monoterpene synthases linalool synthase and 1,8-cineole synthase

Karuppiah, V., Ranaghan, K., Leferink, N. G. H., Johannissen, LO., Shanmugam, M., Cheallaigh, A. N., Bennett, N. J., Kearsey, L. J., Takano, E., Gardiner, J. M., Van der Kamp, M., Hay, S., Mulholland, A., Leys, D. & Scrutton, NS., 9 Aug 2017, In : ACS Catalysis. 7, 9, p. 6268-6282 15 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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10 Citations (Scopus)
401 Downloads (Pure)
2016

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 journalArticle (Academic Journal)

Open Access
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35 Citations (Scopus)
364 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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2 Citations (Scopus)
360 Downloads (Pure)

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 journalArticle (Academic Journal)

Open Access
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6 Citations (Scopus)
172 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 journalArticle (Academic Journal)

Open Access
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72 Citations (Scopus)
340 Downloads (Pure)

The Catalytic Mechanism of a Natural Diels-Alderase Revealed in Molecular Detail

Byrne, M. J., Lees, N. R., Han, L. C., Van Der Kamp, M. W., Mulholland, A. J., Stach, J. E. M., Willis, C. L. & Race, P. R., 18 May 2016, In : Journal of the American Chemical Society. 138, 19, p. 6095-6098 4 p.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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75 Citations (Scopus)
458 Downloads (Pure)
2015

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

Wells, S., Van der Kamp, M., Mcgeagh, J. & Mulholland, A., 4 Aug 2015, In : PLoS ONE. 10, 8, 21 p., e0133372.

Research output: Contribution to journalArticle (Academic Journal)

Open Access
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14 Citations (Scopus)
307 Downloads (Pure)
2014

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 journalArticle (Academic Journal)

40 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 journalArticle (Academic Journal)

Open Access
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21 Citations (Scopus)
258 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 journalArticle (Academic Journal)

27 Citations (Scopus)

Structural and dynamic properties of the human prion protein

Chen, W., van der Kamp, M. W. & Daggett, V., 4 Mar 2014, In : Biophysical Journal. 106, 5, p. 1152-63 12 p.

Research output: Contribution to journalArticle (Academic Journal)

20 Citations (Scopus)
2013

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 journalArticle (Academic Journal)

304 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 journalArticle (Academic Journal)

25 Citations (Scopus)

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 journalArticle (Academic Journal)

22 Citations (Scopus)
2012

The Basis for Carbapenem Hydrolysis by Class A β-Lactamases: A Combined Investigation using Crystallography and Simulations.

Fonseca, M. F., Chudyk, E. I., Van der Kamp, M. W., Correia, A., Mulholland, A. J. & Spencer, J., 7 Nov 2012, In : Journal of the American Chemical Society. 134, 44, p. 18275-18285 11 p.

Research output: Contribution to journalArticle (Academic Journal)

45 Citations (Scopus)
2011

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 journalArticle (Academic Journal)

15 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 journalArticle (Academic Journal)

"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 journalArticle (Academic Journal)

14 Citations (Scopus)

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 journalArticle (Academic Journal)

Open Access
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23 Citations (Scopus)
345 Downloads (Pure)