121 Bioinformatic imaging and molecular investigation for a role of p22phoxC242T polymorphism in inhibiting endothelial ROS production

18th Sir Hans Krebs lecture. Knowledge-based protein modelling and design

scientific article published on March 1988

A Novel Approach to Atomistic Molecular Dynamics Simulation of Phenolic Resins Using Symthons

scientific article published on 16 April 2020

A Novel Phenylethynyl-terminated Siloxane: Synthesis and Electron Beam Cure

A Tritium–Hydrogen Exchange Procedure for Determining the Concentration of Exchangeable Sites on PAN Based Carbon Fibres

A calix[4]arene derivative and its selective interaction with drugs (clofibric acid, diclofenac and aspirin).

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A combined ab initio and semi-empirical study on the theoretical vibrational spectra and physical properties of polypyrrole

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A comparative study of the single crystal X-ray determination and molecular modelling of the binding of oligomycin to ATP synthase

scientific article published on 19 January 2009

A new synthetic route for the preparation of alkenyl functionalized aryl cyanate ester monomers

Ab Initio nuclear shielding calculations of a model α-(1 → 4)-glucan

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Active transport of amino acids by gamma-glutamyl transpeptidase through Caco-2 cell monolayers

scientific article published on August 1991

Antagonist binding in the rat muscarinic receptor A study by docking and X-ray crystallography

scientific article published in December 2004

Assessment of two methods for application in the prediction of the infrared spectra of polymers

article published in 2001

AutoMapper: A python tool for accelerating the polymer bonding workflow in LAMMPS

scientific article published in 2022

Chapter 3. Molecular modelling

Chapter 4. Molecular modelling

Comparative kinetic analyses for epoxy resins cured with imidazole–metal complexes

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Comparison of two independently refined models of ribonuclease-A

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Computer modelling and chemical kinetics of the cure of aerospace resin systems

Computer-Aided Chemistry at Surrey - the way ahead

scientific article published on January 1989

Conformational studies of polycyanurates: a study of internal stress versus molecular structure

Consensus in silico computational modelling of the p22phox subunit of the NADPH oxidase

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Construction of a preliminary three-dimensional structure of angiogenin

Design of potential angiogenin inhibitors

scientific article published on 01 June 1994

Designing thermoplastic oligomers with programmed degradation mechanisms using a combined empirical and simulation approach

Development and application of radio-size-exclusion chromatography

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Development of quantitative structure property relationships for poly(arylene ether)s

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Docking and DFT studies on ligand binding to Quercetin 2,3-dioxygenase

scientific article published on 02 February 2016

Examining structure property relationships in coatings based on substituted linear aromatic polycyanurates

Examining the Initiation of the Polymerization Mechanism and Network Development in Aromatic Polybenzoxazines

scientific article published on 26 June 2013

Examining the thermo-mechanical properties of novel cyanate ester blends through empirical measurement and simulation

Feature combination networks for the interpretation of statistical machine learning models: application to Ames mutagenicity

scientific article published on 25 March 2014

Full-strand Minimization of Single and Double Stranded B-DNA Using Monte-Carlo Annealing

High temperature 1H NMR studies of epoxy cure: A neglected technique

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Improved synthetic routes to tris(acetylacetonato)ruthenium(III) and a redetermination of the structure of the β-polymorph

Inverse Gas Chromatography Characterization of Carbon Fiber Surfaces - Effects of Applied Surface Treatment

Kinetic and computer modelling of epoxy resin cure

Kinetic modelling studies of amine–epoxide reactions: application of radiochemical and numerical techniques

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Linking the atomistic scale and the mesoscale: molecular orbital and solid state packing calculations on poly(p-phenylene)

Local sequential minimization of double stranded B-DNA using Monte Carlo annealing

scientific article published on 24 March 2004

Metals and coordination compounds as modifiers for epoxy resins

Model compounds for microbial iron-transport compounds. Part 3. Solution chemistry and Mössbauer study of iron(II) and iron(III) complexes from 2,3-dihydroxypyridine and 2-mercapto-3-pyridinol

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Model compounds for microbial iron-transport compounds. Part IV. Further solution chemistry and Mössbauer studies on iron(II) and iron(III) catechol complexes

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Model compounds for microbial iron-transport compounds. Part V. Substituent effects in the catechol/FeCl3 system

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Modeling of the structure and physical properties of polymers

Modelling of Structural and Vibrational Properties of Poly(p-Phenylene) and Polypyrrole Using Molecular Orbital Methods

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Modelling of structural and physicomechanical properties of poly-paraphenylene using molecular orbital and molecular mechanical methods

Modelling species selectivity in rat and human cytochrome P450 2D enzymes

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Modelling the structural and physicomechanical properties of substituted poly(p-phenylene)s using molecular mechanical and molecular orbital methods

Modern Developments Using Molecular Simulation to Predict the Physical and Mechanical Properties of Polybenzoxazines

Molecular insights of p47phox phosphorylation dynamics in the regulation of NADPH oxidase activation and superoxide production

scientific article published on 26 June 2014

Molecular modelling of a polyarylethersulfone under bulk conditions

New force-field parameters for molecular simulations of s-triazine and cyanurate-containing systems. 2—Application and comparison with different simulation methods

New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis

Nuclear shielding calculations on the primary structure of the gellan polysaccharide

On the thermal analysis of ferricenium μ-oxo-bis[trichloroferrate(III)]

Predicting glass transition temperatures of polyarylethersulphones using QSPR methods

scientific article

Prediction of selected physical and mechanical properties of a telechelic polybenzoxazine by molecular simulation

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Predictive Methodology and Properties of Polybenzoxazines

Preparation and characterization of imidazole–metal complexes and evaluation of cured epoxy networks

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Quantifying the effect of polymer blending through molecular modelling of cyanurate polymers

scientific article

RESTRAIN: restrained structure-factor least-squares refinement program for macromolecular structures

scholarly article by H. Driessen et al published 1 October 1989 in Journal of Applied Crystallography

Ribonuclease A

scientific article published on 01 April 1987

Segmented anisotropic refinement of bovine ribonuclease A by the application of the rigid-body TLS model

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Simulation of the free energy of mixing for blend components in a new family of flexible polycyanurates

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Size and molecular flexibility affect the binding of ellagitannins to bovine serum albumin

scientific article published on 9 September 2014

Solution chemistry and Mössbauer study of iron(II) and iron(III) complexes from gallocyanine

Solvation pressure as real pressure: I. Ethanol and starch under negative pressure

Solving the problem of building models of crosslinked polymers: an example focussing on validation of the properties of crosslinked epoxy resins

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Structures of α-tris (2,4-pentanedionato) ruthenium(III) and tris(3-bromo-2,4-pentanedionato) ruthenium(III)

scholarly article by T.S. Knowles et al published December 1993 in Polyhedron

Studies of cure schedule and final property relationships of a commercial epoxy resin using modified imidazole curing agents

article

Studies on a dicyanate containing four phenylene rings and polycyanurate blends. 1. Synthesis and polymerization of the monomers and characterization of the polymer blends using thermal and mechanical methods

Studies on a dicyanate containing four phenylene rings and polycyanurate blends. 2. Application of mathematical models to the catalysed polymerization process

Studying the co-reaction of propenyl-substituted cyanate ester-bismaleimide blends using model compounds

Synthesis, structure, and spectroscopic and electrochromic properties of bis(phthalocyaninato)zirconium(IV)

scholarly article by Jack Silver et al published 1991 in Journal of Materials Chemistry

Systematic examination of thermal, mechanical and dielectrical properties of aromatic polybenzoxazines

TLSANL: TLS parameter-analysis program for segmented anisotropic refinement of macromolecular structures

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The application of molecular simulation to the rational design of new materials: 1. Structure and modelling studies of linear epoxy systems

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The application of molecular simulation to the rational design of new materials: 2. Prediction of the physico-mechanical properties of linear epoxy systems

The computer modelling and the chemical kinetics of the rate of cure of epoxy resins

article published in 1998

The crystal and molecular structure of ferrocenium µ-Oxo-bis[trichloroferrate(III)]: a product of reaction of ferrocene with iron(III) chloride

The crystal structures of 2-(2′-pyridyl)phenyltellurium(II) bromide and of the inclusion compound bis[2-(2′-pyridyl)phenyltellurium(II) chloride]·p-ethoxyphenyl-mercury(II) chloride

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The development of controllable complex curing agents for epoxy resins : Part 3. An investigation of the shelf life and thermal dissociation behaviour of bis(acetanilido)-tris(acetato)dicuprate(ii)

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The development of controllable metal-chelate curing agents with improved storage stability

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The development of novel functionalised aryl cyanate esters. Part 2. Mechanical properties of the polymers and composites

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The dynamics of gallamine: A potent neuromuscular blocker. A determination by quantum mechanics and molecular dynamics (i)in vacuo studies

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The ene reaction between maleimides and allyl-substituted aromatics

The segmented anisotropic refinement of monoclinic papain by the application of the rigid-body TLS model and comparison to bovine ribonuclease A.

scientific article published in February 1992

Theoretical nuclear shielding calculations on the secondary structure of the gellan polysaccharide

Theoretical studies of conducting polymers based on substituted polypyrroles

Toward the rational design of materials

Ultra-high resolution X-ray structures of two forms of human recombinant insulin at 100 K.

scientific article published on August 2017

Using Molecular Simulation to Predict the Physical and Mechanical Properties of Polybenzoxazines

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Using QSPR techniques to predict char yield arising from the thermal degradation of polybenzoxazines

Using combined computational techniques to predict the glass transition temperatures of aromatic polybenzoxazines

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Validating software and force fields for predicting the mechanical and physical properties of poly(bisbenzoxazine)s

scholarly article by S.A. Hall et al published September 2008 in Molecular Simulation

X-ray refinement study on the binding of cytidylic acid (2′-CMP) to ribonuclease A

scientific article published on 01 July 1987

X-ray structures of two forms of the antibiotic oligomycin A: an inhibitor of ATP synthase

scientific article published on May 2013

p22phox C242T Single-Nucleotide Polymorphism Inhibits Inflammatory Oxidative Damage to Endothelial Cells and Vessels.

scientific article

‘Phoenix polymers’: fire induced nanohardness in fibril-forming aromatic cyanate esters

scholarly article in RSC Advances, vol. 8 no. 63, 2018