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Predicting crystal structures of organic compounds

Chemical Society reviews, 2014-04, Vol.43 (7), p.298-2111

Price, Sarah L

2014

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Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?

Faraday discussions, 2018-10, Vol.211, p.9-3

Price, Sarah L

2018

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Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

Accounts of chemical research, 2009-01, Vol.42 (1), p.117-126

Price, Sarah (Sally) L

2009

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Control and prediction of the organic solid state: a challenge to theory and experiment

Proceedings of the Royal Society. A, Mathematical, physical, and engineering sciences, 2018-09, Vol.474 (2217), p.20180351-20180351

Price, Sarah L.

2018

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Progress in understanding crystallisation: a personal perspective

Faraday discussions, 2022-07, Vol.235, p.569-581

Price, Sarah L

2022

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From crystal structure prediction to polymorph prediction : interpreting the crystal energy landscape

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (15), p.1996-2009

PRICE, Sarah L

2008

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The potential of computed crystal energy landscapes to aid solid-form development

Drug discovery today, 2016-06, Vol.21 (6), p.912-923

2016

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Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

Faraday discussions, 2018-10, Vol.211, p.275-296

2018

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Reactivation of simian immunodeficiency virus reservoirs in the brain of virally suppressed macaques

AIDS (London), 2017-01, Vol.31 (1), p.5-14

2017

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Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III

Crystal growth & design, 2020-03, Vol.20 (3), p.1800-1810

2020

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Folate Supplementation in Women with Pre-Existing Diabetes

Nutrients, 2023-04, Vol.15 (8), p.1879

2023

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Dual role of novel ingenol derivatives from Euphorbia tirucalli in HIV replication: inhibition of de novo infection and activation of viral LTR

PloS one, 2014-05, Vol.9 (5), p.e97257

2014

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Type 3 secretion system induced leukotriene B4 synthesis by leukocytes is actively inhibited by Yersinia pestis to evade early immune recognition

PLoS pathogens, 2024-01, Vol.20 (1), p.e1011280-e1011280

2024

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Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids

Crystal growth & design, 2009-06, Vol.9 (6), p.2881-2889

2009

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Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation

Crystal growth & design, 2017-09, Vol.17 (9), p.4676-4686

2017

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Computational prediction of salt and cocrystal structures—Does a proton position matter?

International journal of pharmaceutics, 2011-10, Vol.418 (2), p.187-198

2011

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Navigating the Waters of Unconventional Crystalline Hydrates

Molecular pharmaceutics, 2015-08, Vol.12 (8), p.3069-3088

2015

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The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization

The journal of physical chemistry. B, 2012-04, Vol.116 (13), p.3961-3972

2012

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Why don't we find more polymorphs?

Acta crystallographica Section B, Structural science, crystal engineering and materials, 2013-08, Vol.69 (4), p.313-328

Price, Sarah L.

2013

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Mental Health During Pregnancy and Postpartum in Mothers With Type 1 Diabetes

Diabetes care, 2022-05, Vol.45 (5), p.1027-1028

Price, Sarah A L

2022

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A New Polymorph of 5-Fluorouracil Found Following Computational Crystal Structure Predictions

Journal of the American Chemical Society, 2005-02, Vol.127 (4), p.1116-1117

2005

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Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin

Crystal growth & design, 2004-11, Vol.4 (6), p.1119-1127

2004

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Can computed crystal energy landscapes help understand pharmaceutical solids?

Chemical communications (Cambridge, England), 2016-01, Vol.52 (44), p.765-777

2016

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Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate

Crystal growth & design, 2013-09, Vol.13 (9), p.4071-4083

2013

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Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

Journal of chemical theory and computation, 2008-01, Vol.4 (1), p.19-32

2008

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Predicting crystal structures of organic compounds

Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code?

Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism

Control and prediction of the organic solid state: a challenge to theory and experiment

Progress in understanding crystallisation: a personal perspective

From crystal structure prediction to polymorph prediction : interpreting the crystal energy landscape

The potential of computed crystal energy landscapes to aid solid-form development

Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation

Reactivation of simian immunodeficiency virus reservoirs in the brain of virally suppressed macaques

Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III

Folate Supplementation in Women with Pre-Existing Diabetes

Dual role of novel ingenol derivatives from Euphorbia tirucalli in HIV replication: inhibition of de novo infection and activation of viral LTR

Type 3 secretion system induced leukotriene B4 synthesis by leukocytes is actively inhibited by Yersinia pestis to evade early immune recognition

Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids

Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation

Computational prediction of salt and cocrystal structures—Does a proton position matter?

Navigating the Waters of Unconventional Crystalline Hydrates

The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization

Why don't we find more polymorphs?

Mental Health During Pregnancy and Postpartum in Mothers With Type 1 Diabetes

A New Polymorph of 5-Fluorouracil Found Following Computational Crystal Structure Predictions

Toward Crystal Structure Prediction for Conformationally Flexible Molecules: The Headaches Illustrated by Aspirin

Can computed crystal energy landscapes help understand pharmaceutical solids?

Absorbing a Little Water: The Structural, Thermodynamic, and Kinetic Relationship between Pyrogallol and Its Tetarto-Hydrate

Accurate Induction Energies for Small Organic Molecules. 2. Development and Testing of Distributed Polarizability Models against SAPT(DFT) Energies

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