Novel Small Organic Molecules for a Highly Enantioselective Direct Aldol Reaction

2003 ◽  
Vol 125 (18) ◽  
pp. 5262-5263 ◽  
Author(s):  
Zhuo Tang ◽  
Fan Jiang ◽  
Luo-Ting Yu ◽  
Xin Cui ◽  
Liu-Zhu Gong ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Small Organic Molecules ◽  
Direct Aldol Reaction

scholarly journals Novel Small Organic Molecules for a Highly Enantioselective Direct Aldol Reaction.

ChemInform ◽  
2003 ◽  
Vol 34 (34) ◽  
Author(s):  
Zhuo Tang ◽  
Fan Jiang ◽  
Luo-Ting Yu ◽  
Xin Cui ◽  
Liu-Zhu Gong ◽  
...  
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Small Organic Molecules ◽  
Direct Aldol Reaction

scholarly journals Highly Enantioselective Direct Aldol Reaction Catalyzed by Organic Molecules

2011 ◽  
Vol 13 (24) ◽  
pp. 6600-6600
Author(s):  
Monika Raj ◽  
Vishnumaya ◽  
Sandeep K. Ginotra ◽  
Vinod K. Singh
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Direct Aldol Reaction

Highly Enantioselective Direct Aldol Reaction Catalyzed by Organic Molecules

2006 ◽  
Vol 8 (18) ◽  
pp. 4097-4099 ◽  
Author(s):  
Monika Raj ◽  
Vishnumaya ◽  
Sandeep K. Ginotra ◽  
Vinod K. Singh
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Direct Aldol Reaction

ChemInform Abstract: Enantioselective Organocatalytic Aldol Reaction Using Small Organic Molecules

ChemInform ◽  
2012 ◽  
Vol 43 (40) ◽  
pp. no-no
Author(s):  
Vishnumaya Bisai ◽  
Alakesh Bisai ◽  
Vinod K. Singh
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Small Organic Molecules

Enantioselective organocatalytic aldol reaction using small organic molecules

Tetrahedron ◽  
2012 ◽  
Vol 68 (24) ◽  
pp. 4541-4580 ◽  
Author(s):  
Vishnumaya Bisai ◽  
Alakesh Bisai ◽  
Vinod K. Singh
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Small Organic Molecules

scholarly journals Highly Enantioselective Direct Aldol Reaction Catalyzed by Organic Molecules.

ChemInform ◽  
2007 ◽  
Vol 38 (3) ◽  
Author(s):  
Monika Raj ◽  
Vishnumaya Vishnumaya ◽  
Sandeep K. Ginotra ◽  
Vinod K. Singh
Keyword(s):  
Organic Molecules ◽  
Aldol Reaction ◽  
Direct Aldol Reaction

QUBEKit: Automating the Derivation of Force Field Parameters from Quantum Mechanics

2019 ◽  
Author(s):  
Joshua Horton ◽  
Alice Allen ◽  
Leela Dodda ◽  
Daniel Cole
Keyword(s):  
Quantum Mechanics ◽  
Force Field ◽  
Organic Molecules ◽  
Force Fields ◽  
Liquid Density ◽  
Small Organic Molecules ◽  
Automated Generation ◽  
Energy Of Hydration ◽  
Novel Method ◽  
Force Field Parameters

<div><div><div><p>Modern molecular mechanics force fields are widely used for modelling the dynamics and interactions of small organic molecules using libraries of transferable force field parameters. For molecules outside the training set, parameters may be missing or inaccurate, and in these cases, it may be preferable to derive molecule-specific parameters. Here we present an intuitive parameter derivation toolkit, QUBEKit (QUantum mechanical BEspoke Kit), which enables the automated generation of system-specific small molecule force field parameters directly from quantum mechanics. QUBEKit is written in python and combines the latest QM parameter derivation methodologies with a novel method for deriving the positions and charges of off-center virtual sites. As a proof of concept, we have re-derived a complete set of parameters for 109 small organic molecules, and assessed the accuracy by comparing computed liquid properties with experiment. QUBEKit gives highly competitive results when compared to standard transferable force fields, with mean unsigned errors of 0.024 g/cm3, 0.79 kcal/mol and 1.17 kcal/mol for the liquid density, heat of vaporization and free energy of hydration respectively. This indicates that the derived parameters are suitable for molecular modelling applications, including computer-aided drug design.</p></div></div></div>

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