Olanzapine crystal symmetry originates in preformed centrosymmetric solute dimers
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Blair F. Johnston | P. Vekilov | J. Palmer | A. Florence | B. Johnston | M. Warzecha | Lakshmanji Verma
[1] P. Vekilov,et al. Antagonistic cooperativity between crystal growth modifiers , 2020, Nature.
[2] Gareth R. Williams,et al. Olanzapine Form IV: Discovery of a New Polymorphic Form Enabled by Computed Crystal Energy Landscapes , 2019, Crystal Growth & Design.
[3] Mark N. Joswiak,et al. Ion dissolution mechanism and kinetics at kink sites on NaCl surfaces , 2018, Proceedings of the National Academy of Sciences.
[4] Carl J. Tilbury,et al. Modeling Olanzapine Solution Growth Morphologies , 2017 .
[5] M. Ward,et al. Crystal Growth with Macromolecular Additives. , 2017, Chemical reviews.
[6] S. Price,et al. Direct observation of templated two-step nucleation mechanism during olanzapine hydrate formation , 2017 .
[7] P. Vekilov,et al. Early Onset of Kinetic Roughening due to a Finite Step Width in Hematin Crystallization. , 2017, Physical review letters.
[8] M. Safari,et al. Mesoscopic Solute-Rich Clusters in Olanzapine Solutions , 2017 .
[9] M. Przybylski,et al. Growth of organic crystals via attachment and transformation of nanoscopic precursors , 2017, Nature Communications.
[10] Andrew L. Ferguson,et al. BayesWHAM: A Bayesian approach for free energy estimation, reweighting, and uncertainty quantification in the weighted histogram analysis method , 2017, J. Comput. Chem..
[11] William L. Jorgensen,et al. LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands , 2017, Nucleic Acids Res..
[12] William L. Jorgensen,et al. 1.14*CM1A-LBCC: Localized Bond-Charge Corrected CM1A Charges for Condensed-Phase Simulations. , 2017, The journal of physical chemistry. B.
[13] Megan A. Ketchum,et al. Molecular Mechanisms of Hematin Crystallization from Organic Solvent , 2015 .
[14] Berk Hess,et al. GROMACS: High performance molecular simulations through multi-level parallelism from laptops to supercomputers , 2015 .
[15] J. Banfield,et al. Crystallization by particle attachment in synthetic, biogenic, and geologic environments , 2015, Science.
[16] Megan A. Ketchum,et al. Mechanisms of hematin crystallization and inhibition by the antimalarial drug chloroquine , 2015, Proceedings of the National Academy of Sciences.
[17] Amitava Roy,et al. Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method , 2014, Journal of chemical theory and computation.
[18] A. Lupulescu,et al. In Situ Imaging of Silicalite-1 Surface Growth Reveals the Mechanism of Crystallization , 2014, Science.
[19] Zoltan K. Nagy,et al. Application of quantitative Raman spectroscopy for the monitoring of polymorphic transformation in crystallization processes using a good calibration practice procedure , 2014 .
[20] Zubin B. Kuvadia,et al. Engineering Crystal Morphology , 2013 .
[21] Ranjit Thakuria,et al. Olanzapinium Salts, Isostructural Solvates, and Their Physicochemical Properties , 2013 .
[22] Giacomo Fiorin,et al. Using collective variables to drive molecular dynamics simulations , 2013 .
[23] H. Teng. How Ions and Molecules Organize to Form Crystals , 2013 .
[24] Iain D. H. Oswald,et al. Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine , 2013 .
[25] C. Hunter,et al. Solvent effects of the structures of prenucleation aggregates of carbamazepine , 2012 .
[26] Jillian F Banfield,et al. Direction-Specific Interactions Control Crystal Growth by Oriented Attachment , 2012, Science.
[27] Michael A. Lovette,et al. Multisite models to determine the distribution of kink sites adjacent to low-energy edges. , 2012, Physical review. E, Statistical, nonlinear, and soft matter physics.
[28] Carl Caleman,et al. Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant , 2011, Journal of chemical theory and computation.
[29] J. Kästner. Umbrella sampling , 2011 .
[30] Helmut Grubmüller,et al. Determining equilibrium constants for dimerization reactions from molecular dynamics simulations , 2011, J. Comput. Chem..
[31] Hans Hasse,et al. Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation. , 2011, The Journal of chemical physics.
[32] S. Reinikainen,et al. Raman and ATR FTIR spectroscopy in reactive crystallization: Simultaneous monitoring of solute concentration and polymorphic state of the crystals , 2009 .
[33] Massimiliano Bonomi,et al. PLUMED: A portable plugin for free-energy calculations with molecular dynamics , 2009, Comput. Phys. Commun..
[34] K. Tsukamoto,et al. Chiral and Achiral Mechanisms of Regulation of Calcite Crystallization , 2008 .
[35] P. Vekilov. What Determines the Rate of Growth of Crystals from Solution , 2007 .
[36] D. Erdemir,et al. Relationship between self-association of glycine molecules in supersaturated solutions and solid state outcome. , 2007, Physical review letters.
[37] P. Vekilov. Incorporation at Kinks: Kink Density and Activation Barriers , 2007 .
[38] A. Kozioł,et al. Crystal structure of olanzapine and its solvates. Part 3. Two and three-component solvates with water, ethanol, butan-2-ol and dichloromethane , 2007 .
[39] M. Parrinello,et al. Canonical sampling through velocity rescaling. , 2007, The Journal of chemical physics.
[40] P. Dove,et al. Role of molecular charge and hydrophilicity in regulating the kinetics of crystal growth , 2006, Proceedings of the National Academy of Sciences.
[41] H. Siesler,et al. Solid state characterization of olanzapine polymorphs using vibrational spectroscopy. , 2006, International journal of pharmaceutics.
[42] B. Hess,et al. Hydration thermodynamic properties of amino acid analogues: a systematic comparison of biomolecular force fields and water models. , 2006, The journal of physical chemistry. B.
[43] R. Davey,et al. Linking solution chemistry to crystal nucleation: the case of tetrolic acid. , 2005, Chemical communications.
[44] Lynne S. Taylor,et al. Crystallization monitoring by Raman spectroscopy: Simultaneous measurement of desupersaturation profile and polymorphic form in flufenamic acid systems , 2005 .
[45] A. Bacher,et al. A metastable prerequisite for the growth of lumazine synthase crystals. , 2005, Journal of the American Chemical Society.
[46] C. Hunter,et al. A 1H NMR study of crystal nucleation in solution , 2004 .
[47] Greg L. Hura,et al. Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew. , 2004, The Journal of chemical physics.
[48] Stephen R. Byrn,et al. Anhydrates and Hydrates of Olanzapine: Crystallization, Solid-State Characterization, and Structural Relationships , 2003 .
[49] P. Vekilov,et al. Diffusion-limited kinetics of the solution–solid phase transition of molecular substances , 2003, Proceedings of the National Academy of Sciences of the United States of America.
[50] James J. De Yoreo,et al. Principles of crystal nucleation and growth , 2003 .
[51] Joel Bernstein,et al. Polymorphism in Molecular Crystals , 2002 .
[52] Thomas,et al. Molecular mechanisms of crystallization and defect formation , 2000, Physical review letters.
[53] D. Braga,et al. Crystal Engineering and Organometallic Architecture. , 1998, Chemical reviews.
[54] Berk Hess,et al. LINCS: A linear constraint solver for molecular simulations , 1997, J. Comput. Chem..
[55] K. Goa,et al. Olanzapine. A review of its pharmacological properties and therapeutic efficacy in the management of schizophrenia and related psychoses. , 1997, Drugs.
[56] T. Darden,et al. A smooth particle mesh Ewald method , 1995 .
[57] A. Gavezzotti,et al. Are Crystal Structures Predictable , 1994 .
[58] R. Swendsen,et al. THE weighted histogram analysis method for free‐energy calculations on biomolecules. I. The method , 1992 .
[59] P. Kollman,et al. Settle: An analytical version of the SHAKE and RATTLE algorithm for rigid water models , 1992 .
[60] Y. Kuznetsov,et al. Interstep interaction in solution growth; (101) ADP face , 1992 .
[61] Y. Kuznetsov,et al. The effect of temperature on step motion; (101) ADP face , 1992 .
[62] H. Kitano,et al. Raman spectroscopic study of hydrogen bonding in aqueous carboxylic acid solutions , 1990 .
[63] M. Parrinello,et al. Polymorphic transitions in single crystals: A new molecular dynamics method , 1981 .
[64] G. Torrie,et al. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling , 1977 .
[65] G. Torrie,et al. Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid , 1974 .
[66] P. Bennema. Analysis of crystal growth models for slightly supersaturated solutions , 1967 .
[67] F. Hudda,et al. Atomic View of Surface Self‐Diffusion: Tungsten on Tungsten , 1966 .
[68] A. Chernov,et al. THE SPIRAL GROWTH OF CRYSTALS , 1961 .
[69] W. K. Burton,et al. The growth of crystals and the equilibrium structure of their surfaces , 1951, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.
[70] O. Blüh. Einige bei der Untersuchung von Kolloiden im Wechselfeld auftretende Erscheinungen , 1925 .
[71] T. Barker. Molecular and Crystal Symmetry , 1923, Nature.
[72] M. Quack,et al. Molecular Physics: An International Journal at the Interface Between Chemistry and Physics , 2014 .
[73] P. Dove,et al. Peptide Controls on Calcite Mineralization: Polyaspartate Chain Length Affects Growth Kinetics and Acts as a Stereochemical Switch on Morphology , 2006 .
[74] J. P. van der Eerden,et al. Science and technology of crystal growth , 1995 .
[75] H. Komatsu,et al. Topics in Crystal Growth Kinetics , 1995 .
[76] A. Klamt,et al. COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient , 1993 .
[77] A. Chernov. Modern Crystallography III , 1984 .
[78] G. Gilmer,et al. An analysis of combined surface and volume diffusion processes in crystal growth , 1971 .
[79] O. Knacke,et al. Die Theorie des Kristallwachstums , 1928 .
[80] H. Brandes. Zur Theorie des Kristallwachstums , 1927 .