Olanzapine crystal symmetry originates in preformed centrosymmetric solute dimers

[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 .