A5003474186- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Computational Drug Discovery Methods
- Advanced Chemical Physics Studies
- Chemical Thermodynamics and Molecular Structure
- Crystal structures of chemical compounds
- Solid-state spectroscopy and crystallography
- Spectroscopy and Quantum Chemical Studies
- Analytical Chemistry and Chromatography
- Molecular spectroscopy and chirality
- Protein Structure and Dynamics
- Enzyme Structure and Function
- DNA and Nucleic Acid Chemistry
- Machine Learning in Materials Science
- Nonlinear Optical Materials Research
- Molecular Spectroscopy and Structure
- Advanced NMR Techniques and Applications
- Mass Spectrometry Techniques and Applications
- Advanced Physical and Chemical Molecular Interactions
- Synthesis and Properties of Aromatic Compounds
- Chemical Synthesis and Analysis
- Molecular Junctions and Nanostructures
- nanoparticles nucleation surface interactions
- Material Dynamics and Properties
University College London
2015-2025
Carolinas Medical Center
2022-2024
Lawrence Berkeley National Laboratory
2022
University of Cambridge
1979-2021
Eli Lilly (United States)
2013-2020
Thomas Young Centre
2020
Google (United States)
2018
University of Bristol
2017
Transnational Press London
2011-2016
Texas Christian University
2016
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, polymorphic former drug candidate, chloride salt hydrate, co-crystal and bulky flexible molecule. This seen substantial growth in the number participants, broad range giving unique insight into state art field. Significant progress treating molecules, usage hierarchical approaches to ranking structures, application density-functional...
We report on the organization and outcome of fourth blind test crystal structure prediction, an international collaborative project organized to evaluate present state in computational methods predicting structures small organic molecules. There were 14 research groups which took part, using a variety generate rank most likely for four target systems: three single-component 1:1 cocrystal. Participants challenged predict systems, given only their molecular diagrams, while recently determined...
A collaborative workshop was held in May 1999 at the Cambridge Crystallographic Data Centre to test how well currently available methods of crystal structure prediction perform when given only atomic connectivity for an organic compound. blind conducted on a selection four compounds and wide range methodologies representing, principal computer programs were used. There 11 participants who allowed propose most three structures each No program gave consistently reliable results. However, seven...
Following the interest generated by two previous blind tests of crystal structure prediction (CSP1999 and CSP2001), a third such collaborative project (CSP2004) was hosted Cambridge Crystallographic Data Centre. A range methodologies used in searching for ranking likelihood predicted structures is represented amongst 18 participating research groups, although most are based on global minimization lattice energy. Initially participants were given molecular diagrams three molecules asked to...
Following on from the success of previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at Cambridge Crystallographic Data Centre. A range methodologies used by participating groups in order to evaluate ability current computational methods predict structures six organic molecules chosen as targets for this test. The first four targets, two rigid molecules, one semi-flexible molecule 1:1 salt,...
The phenomenon of polymorphism, the ability a molecule to adopt more than one crystal structure, is well-established property crystalline solids. possible variations in physical properties between polymorphs make reliable reproduction form essential for all research using organic materials, as well quality control manufacture. Thus, last two decades have seen both an increase interest polymorphism and availability computer power needed computational prediction structures practical...
Crystal structure prediction for organic molecules requires both the fast assessment of thousands to millions crystal structures and greatest possible accuracy in their relative energies. We describe a lattice simulation program, DMACRYS, emphasizing features that make it suitable use pharmaceutical using accurate anisotropic atom-atom model intermolecular potentials based on theory forces. DMACRYS can optimize energy crystal, calculate second derivative properties, reduce symmetry...
Crystal structure prediction (CSP) studies are not limited to being a search for the most thermodynamically stable crystal structure, but play valuable role in understanding polymorphism, as shown by interdisciplinary where energy landscape has been explored experimentally and computationally. CSP usually produces more plausible structures than known polymorphs. This article illustrates some reasons why: because (i) of approximations calculations, particularly neglect thermal effects (see...
Intermolecular potentials suitable for molecular dynamics or Monte Carlo simulations have been developed dimethyl imidazolium and methyl ethyl ions. The predicted crystal structures were compared with experimental chloride PF− 6 salts found to be satisfactory when the dominant electrostatic interactions modelled by either an accurate distributed multipole description a simplified atomic point charge model. A further simplification of using united atoms in place methylene groups on side...
The first collaborative workshop on crystal structure prediction (CSP1999) has been followed by a second (CSP2001) held at the Cambridge Crystallographic Data Centre. 17 participants were given only chemical diagram for three organic molecules and invited to test their programs within range of named common space groups. Several different computer used, using methodology wherein molecular model is used construct theoretical structures in groups, usually based minimum calculated lattice...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTThe Nature of -Cl.cntdot..cntdot..cntdot.Cl- Intermolecular InteractionsS. L. Price, A. J. Stone, Lucas, R. S. Rowland, and E. ThornleyCite this: Am. Chem. Soc. 1994, 116, 11, 4910–4918Publication Date (Print):June 1, 1994Publication History Published online1 May 2002Published inissue 1 June 1994https://pubs.acs.org/doi/10.1021/ja00090a041https://doi.org/10.1021/ja00090a041research-articleACS PublicationsRequest reuse permissionsArticle...
The effect of using a realistic model for the electrostatic forces on calculated structures molecular crystals is explored by atomic multipoles derived from an SCF 6-31G** wave function. This was tested wide ranging database 40 rigid organic molecules containing C, H, N, and O atoms, including nucleic acid bases, nonlinear optic materials, azabenzenes, nitrobenzenes, simpler molecules. distributed multipole model, plus empirical repulsion-dispersion potential, able to successfully reproduce...
The analgesic drug paracetamol (acetaminophen) has two reported metastable polymorphs, one with better tabletting properties than the stable form, and another which remains uncharacterized. We have therefore performed a systematic crystal structure prediction search for minima in lattice energy of crystalline paracetamol. monoclinic form is found as global lattice-energy minimum, but there are at least dozen energetically feasible structures found, including well-characterized orthorhombic...
The first CrystEngComm discussion meeting on crystal engineering has demonstrated that the field reached maturity in some areas (for example: design strategies, characterization of solid compounds, topological analysis weak and strong non-covalent interactions), while quest for novel properties engineered at molecular supramolecular levels only recently begun need further research efforts is strongly felt. This Highlight article aims to provide a forward look constructive prospects future...
The spherical multipole expansion has been used to derive explicit expressions for the terms up and including R -5 in -1 of electrostatic energy two molecules arbitrary symmetry, a simple form which is suitable use model potentials. We show also how corresponding forces torques can be readily derived from these expressions, give explicitly would required molecular dynamics simulation fluid linear molecules.
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTSome new ideas in the theory of intermolecular forces: anisotropic atom-atom potentialsA. J. Stone and S. L. PriceCite this: Phys. Chem. 1988, 92, 12, 3325–3335Publication Date (Print):June 1, 1988Publication History Published online1 May 2002Published inissue 1 June 1988https://pubs.acs.org/doi/10.1021/j100323a006https://doi.org/10.1021/j100323a006research-articleACS PublicationsRequest reuse permissionsArticle Views522Altmetric-Citations195LEARN...
An attractive way to study intermolecular hydrogen bonding is combine analysis of experimental crystallographic data with ab initio—based energy calculations. Using the Cambridge Structural Database (CSD), a distributed multipole (DMA)-based description electrostatic energy, and perturbation theory (IMPT) calculations, between donor alkanol hydroxyl groups oxygen acceptor atoms in ketone, ether, ester functional characterized. The presence absence lone pair directionality carbonyl ether or...
ADVERTISEMENT RETURN TO ISSUEPREVArticleNEXTRole of the crystal-field theory in determining structures spinelsJeremy K. Burdett, Geoffrey D. Price, and Sarah L. PriceCite this: J. Am. Chem. Soc. 1982, 104, 1, 92–95Publication Date (Print):January 1982Publication History Published online1 May 2002Published inissue 1 January 1982https://pubs.acs.org/doi/10.1021/ja00365a019https://doi.org/10.1021/ja00365a019research-articleACS PublicationsRequest reuse permissionsArticle...
The two-component crystals formed from pyridine or 4-dimethylaminopyridine with maleic, fumaric, phthalic, isophthalic, terephthalic acids were characterized by X-ray diffraction. solid forms involving included both salts and cocrystals, while crystallized exclusively as a salt, in agreement the differences pKa values. Five previously unknown salt of crystal structure fumaric acid (2:1) cocrystal are reported. An in-situ base catalyzed isomerization maleic was observed cocrystallization...
A computationally assisted approach has enabled the first catemeric polymorph of carbamazepine (form V) to be selectively formed by templating growth from vapour phase onto surface a crystal dihydrocarbamazepine form II.
The minima in the electrostatic energy, for accessible orientations, have been located s-tetrazine and benzene dimers 1:1 complexes of with hydrogen chloride, water, acetylene, benzene, anthracene, perylene. give reasonably successful predictions structures these van der Waals molecules, demonstrating importance interactions systems. energy was calculated using sets distributed multipoles obtained from ab initio wave functions monomers. This method is contrasted empirical point charge...