Literature DB >> 26586507

Absolute Organic Crystal Thermodynamics: Growth of the Asymmetric Unit into a Crystal via Alchemy.

Jooyeon Park, Ian Nessler, Brian McClain1, Dainius Macikenas1, Jonas Baltrusaitis2, Michael J Schnieders.   

Abstract

Year:  2014        PMID： 26586507     DOI： 10.1021/ct500180m

Source DB:  PubMed          Journal:  J Chem Theory Comput        ISSN： 1549-9618            Impact factor:   6.006


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  6 in total

Review 1.  Predicting Binding Free Energies: Frontiers and Benchmarks.

Authors:  David L Mobley; Michael K Gilson
Journal:  Annu Rev Biophys       Date:  2017-04-07       Impact factor: 12.981

2.  Toward polarizable AMOEBA thermodynamics at fixed charge efficiency using a dual force field approach: application to organic crystals.

Authors:  Ian J Nessler; Jacob M Litman; Michael J Schnieders
Journal:  Phys Chem Chem Phys       Date:  2016-11-09       Impact factor: 3.676

3.  Multipolar Ewald methods, 2: applications using a quantum mechanical force field.

Authors:  Timothy J Giese; Maria T Panteva; Haoyuan Chen; Darrin M York
Journal:  J Chem Theory Comput       Date:  2015-02-10       Impact factor: 6.006

4.  Boosting the predictive performance with aqueous solubility dataset curation.

Authors:  Jintao Meng; Peng Chen; Mohamed Wahib; Mingjun Yang; Liangzhen Zheng; Yanjie Wei; Shengzhong Feng; Wei Liu
Journal:  Sci Data       Date:  2022-03-03       Impact factor: 6.444

5.  Predicting finite-temperature properties of crystalline carbon dioxide from first principles with quantitative accuracy.

Authors:  Yonaton N Heit; Kaushik D Nanda; Gregory J O Beran
Journal:  Chem Sci       Date:  2015-09-29       Impact factor: 9.825

6.  Challenges in the use of atomistic simulations to predict solubilities of drug-like molecules.

Authors:  Guilherme Duarte Ramos Matos; David L Mobley
Journal:  F1000Res       Date:  2018-05-31
  6 in total

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