Prediction of Growth-Induced Polarity in Centrosymmetric Molecular Crystals Using Force Field Methods

2005 ◽  
Vol 17 (1) ◽  
pp. 85-94 ◽  
Author(s):  
Claire Gervais ◽  
Thomas Wüst ◽  
Norwid-Rasmus Behrnd ◽  
Michael Wübbenhorst ◽  
Jürg Hulliger
Keyword(s):  
Force Field ◽  
Molecular Crystals ◽  
Field Methods

Transferable force field for crystal structure predictions, investigation of performance and exploration of different rescoring strategies using DFT-D methods

2016 ◽  
Vol 72 (4) ◽  
pp. 460-476 ◽  
Author(s):  
Anders Broo ◽  
Sten O. Nilsson Lill
Keyword(s):  
Crystal Structure ◽  
Force Field ◽  
Crystal Structures ◽  
Density Functional ◽  
Geometry Optimization ◽  
Field Methods ◽  
Functional Theory ◽  
Ranking List ◽  
Drug Molecules ◽  
New Type

A new force field, here called AZ-FF, aimed at being used for crystal structure predictions, has been developed. The force field is transferable to a new type of chemistry without additional training or modifications. This makes the force field very useful in the prediction of crystal structures of new drug molecules since the time-consuming step of developing a new force field for each new molecule is circumvented. The accuracy of the force field was tested on a set of 40 drug-like molecules and found to be very good where observed crystal structures are found at the top of the ranked list of tentative crystal structures. Re-ranking with dispersion-corrected density functional theory (DFT-D) methods further improves the scoring. After DFT-D geometry optimization the observed crystal structure is found at the leading top of the ranking list. DFT-D methods and force field methods have been evaluated for use in predicting properties such as phase transitions upon heating, mechanical properties or intrinsic crystalline solubility. The utility of using crystal structure predictions and the associated material properties in risk assessment in connection with form selection in the drug development process is discussed.

Mining the Cambridge Database for theoretical chemistry. Mi-LJC: a new set of Lennard-Jones–Coulomb atom–atom potentials for the computer simulation of organic condensed matter

CrystEngComm ◽  
2020 ◽  
Vol 22 (43) ◽  
pp. 7350-7360 ◽  
Author(s):  
Angelo Gavezzotti ◽  
Leonardo Lo Presti ◽  
Silvia Rizzato
Keyword(s):  
Computer Simulation ◽  
Force Field ◽  
Condensed Matter ◽  
Molecular Crystals ◽  
Theoretical Chemistry ◽  
Lennard Jones ◽  
Force Field Parametrization

A novel, universal Lennard-Jones–Coulomb (LJC) atom–atom force field parametrization reproduces the experimental sublimation enthalpies of 377 molecular crystals drawn from the CSD.

scholarly journals An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

2016 ◽  
Vol 72 (4) ◽  
pp. 477-487 ◽  
Author(s):  
Edward O. Pyzer-Knapp ◽  
Hugh P. G. Thompson ◽  
Graeme M. Day
Keyword(s):  
Force Field ◽  
Crystal Structures ◽  
Force Fields ◽  
Molecular Crystals ◽  
Intermolecular Force ◽  
Organic Molecular Crystals ◽  
Organic Solid ◽  
Lattice Energies ◽  
Validation Set ◽  
Unit Cell Dimensions

We present a re-parameterization of a popular intermolecular force field for describing intermolecular interactions in the organic solid state. Specifically we optimize the performance of the exp-6 force field when used in conjunction with atomic multipole electrostatics. We also parameterize force fields that are optimized for use with multipoles derived from polarized molecular electron densities, to account for induction effects in molecular crystals. Parameterization is performed against a set of 186 experimentally determined, low-temperature crystal structures and 53 measured sublimation enthalpies of hydrogen-bonding organic molecules. The resulting force fields are tested on a validation set of 129 crystal structures and show improved reproduction of the structures and lattice energies of a range of organic molecular crystals compared with the original force field with atomic partial charge electrostatics. Unit-cell dimensions of the validation set are typically reproduced to within 3% with the re-parameterized force fields. Lattice energies, which were all included during parameterization, are systematically underestimated when compared with measured sublimation enthalpies, with mean absolute errors of between 7.4 and 9.0%.

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