Journal ArticleDOI
Halogen bonding in complexes of proteins and non-natural amino acids
TLDR
It is shown that in amino acid-protein complexes halogen atoms can sometimes be involved in hydrogen bonding interactions with hydrogen bonding-donors, and the results might be used for the rational design of halogenated ligands as inhibitors and drugs, and in biomolecular engineering.About:
This article is published in Computational Biology and Chemistry.The article was published on 2013-12-01. It has received 21 citations till now. The article focuses on the topics: Halogen bond & Protein secondary structure.read more
Citations
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Journal ArticleDOI
The Bright Future of Unconventional σ/π-Hole Interactions
TL;DR: The physical nature of σ- and π-hole interactions is described, a selection of inquiries that utilise ρ- andπ-holes are presented, and an overview of analyses of structural databases (CSD/PDB) that demonstrate how prevalent these interactions already are in solid-state structures are given.
Journal ArticleDOI
Looking Back, Looking Forward at Halogen Bonding in Drug Discovery.
TL;DR: This work surveys, via examples of classical applications involving halogen atoms in pharmaceutical compounds and their biological hosts, the unique advantages that Halogen atoms offer as both Lewis acids and Lewis bases.
Journal ArticleDOI
A Translational Biomedical Approach to Structural Arrangement of Amino Acids Complexes: A Combined Theoretical and Computational Study
TL;DR: In this short communication, respectively bonding among Boron (B3+), Aluminum (Al3+, Gallium (Ga3+], Indium (In3+) and Thallium (Tl3+) cations and Alanine, Arginine, Asparagine, Aspartic Acid, Cysteine, Glutamic Acid, GlUTamine, Glycine, Proline, Selenocysteine and Valine ligands were studied.
Journal ArticleDOI
Increasing Enzyme Stability and Activity through Hydrogen Bond-Enhanced Halogen Bonds.
Anna-Carin C. Carlsson,Matthew R. Scholfield,Rhianon K. Rowe,Melissa Coates Ford,Austin T. Alexander,Ryan A. Mehl,Pui Shing Ho +6 more
TL;DR: It is demonstrated for the first time that an XB can be engineered to stabilize and increase the activity of an enzyme, with the increased stabilizing potential of the HeX-B further extending the application of halogenated amino acids in the design of more stable protein therapeutics.
References
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Journal ArticleDOI
Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features
Wolfgang Kabsch,Chris Sander +1 more
TL;DR: A set of simple and physically motivated criteria for secondary structure, programmed as a pattern‐recognition process of hydrogen‐bonded and geometrical features extracted from x‐ray coordinates is developed.
Journal ArticleDOI
The hydrogen bond in the solid state.
TL;DR: The hydrogen bond is the most important of all directional intermolecular interactions, operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological.
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Merck molecular force field. I. Basis, form, scope, parameterization, and performance of MMFF94
TL;DR: The first published version of the Merck molecular force field (MMFF) is MMFF94 as mentioned in this paper, which is based on the OPLS force field and has been applied to condensed-phase processes.
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LigPlot+: multiple ligand-protein interaction diagrams for drug discovery.
TL;DR: A graphical system for automatically generating multiple 2D diagrams of ligand-protein interactions from 3D coordinates that facilitates popular research tasks, such as analyzing a series of small molecules binding to the same protein target, a single ligand binding to homologous proteins, or the completely general case where both protein and ligand change.
Journal ArticleDOI
The SWISS-PROT protein knowledgebase and its supplement TrEMBL in 2003
Brigitte Boeckmann,Amos Marc Bairoch,Rolf Apweiler,Marie-Claude Blatter,Anne Estreicher,Elisabeth Gasteiger,Maria Jesus Martin,Karine Michoud,Claire O'Donovan,Isabelle Phan,Sandrine Pilbout,Michel Schneider +11 more
TL;DR: The SWISS-PROT protein knowledgebase connects amino acid sequences with the current knowledge in the Life Sciences by providing an interdisciplinary overview of relevant information by bringing together experimental results, computed features and sometimes even contradictory conclusions.