Výsledky vyhledávání - "W. van der Kamp"

Akademický článek

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

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

Publikováno v: Scientific Reports, Vol 13, Iss 1, Pp 1-9 (2023)

Abstract We describe a two-step approach for combining interactive molecular dynamics in virtual reality (iMD-VR) with free energy (FE) calculation to explore the dynamics of biological processes at the molecular level. We refer to this combined appr

Externí odkaz: https://doaj.org/article/60f7f91f6cae4fdcb4ced23c5de8bc8f

Zobrazit plný text záznamu

Plný text ve formátu HTML

Akademický článek

Molecular Rules Underpinning Enhanced Affinity Binding of Human T Cell Receptors Engineered for Immunotherapy

Autor: Rory M. Crean, Bruce J. MacLachlan, Florian Madura, Thomas Whalley, Pierre J. Rizkallah, Christopher J. Holland, Catriona McMurran, Stephen Harper, Andrew Godkin, Andrew K. Sewell, Christopher R. Pudney, Marc W. van der Kamp, David K. Cole

Publikováno v: Molecular Therapy: Oncolytics, Vol 18, Iss , Pp 443-456 (2020)

Immuno-oncology approaches that utilize T cell receptors (TCRs) are becoming highly attractive because of their potential to target virtually all cellular proteins, including cancer-specific epitopes, via the recognition of peptide-human leukocyte an

Externí odkaz: https://doaj.org/article/468343d29a914222a4306cde545a8b9d

Zobrazit plný text záznamu

Akademický článek

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

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

Publikováno v: IUCrJ, Vol 6, Iss 6, Pp 1120-1133 (2019)

Indanomycin is biosynthesized by a hybrid nonribosomal peptide synthase/polyketide synthase (NRPS/PKS) followed by a number of `tailoring' steps to form the two ring systems that are present in the mature product. It had previously been hypothesized

Externí odkaz: https://doaj.org/article/1d7033a8f6d9495181411cd7ea98934b

Zobrazit plný text záznamu

Akademický článek

The predominance of nucleotidyl activation in bacterial phosphonate biosynthesis

Autor: Kyle Rice, Kissa Batul, Jacqueline Whiteside, Jayne Kelso, Monica Papinski, Edward Schmidt, Alena Pratasouskaya, Dacheng Wang, Rebecca Sullivan, Christopher Bartlett, Joel T. Weadge, Marc W. Van der Kamp, Gabriel Moreno-Hagelsieb, Michael D. Suits, Geoff P. Horsman

Publikováno v: Nature Communications, Vol 10, Iss 1, Pp 1-12 (2019)

Phosphonate modifications can be present on microbial cell surfaces. Here the authors perform bioinformatics analyses and observe a widespread occurrence of nucleotidyltransferase-encoding genes in bacterial phosphonate biosynthesis and functionally

Externí odkaz: https://doaj.org/article/851a3355841b4f708a43a502942c9977

Zobrazit plný text záznamu

Akademický článek

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

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

Publikováno v: mSphere, Vol 6, Iss 2 (2021)

Very low antibiotic concentrations have been shown to drive the evolution of antimicrobial resistance. While substantial progress has been made to understand the driving role of low concentrations during resistance development for different antimicro

Externí odkaz: https://doaj.org/article/276c05fc829f41be9f75792752a53d86

Zobrazit plný text záznamu

Akademický článek

Benchmarking quantum mechanical methods for calculating reaction energies of reactions catalyzed by enzymes

Autor: Jitnapa Sirirak, Narin Lawan, Marc W. Van der Kamp, Jeremy N. Harvey, Adrian J. Mulholland

Publikováno v: PeerJ Physical Chemistry, Vol 2, p e8 (2020)

To assess the accuracy of different quantum mechanical methods for biochemical modeling, the reaction energies of 20 small model reactions (chosen to represent chemical steps catalyzed by commonly studied enzymes) were calculated. The methods tested

Externí odkaz: https://doaj.org/article/e5e9a64ab99a4c4c8f84245bf73d461c

Zobrazit plný text záznamu

Akademický článek

Dynamical origins of heat capacity changes in enzyme-catalysed reactions

Autor: Marc W. van der Kamp, Erica J. Prentice, Kirsty L. Kraakman, Michael Connolly, Adrian J. Mulholland, Vickery L. Arcus

Publikováno v: Nature Communications, Vol 9, Iss 1, Pp 1-7 (2018)

Heat capacity changes affect the temperature dependence of enzyme catalysis, with implications for thermoadaptation, however their physical basis is unknown. Here the authors show that heat capacity changes are calculable by simulation, revealing dis

Externí odkaz: https://doaj.org/article/d40e1dcd15e6492cbf102e64d92191d2

Zobrazit plný text záznamu

Vyhledávací nástroje:

Upřesnit hledání