Toward a computational tool predicting the stereochemical outcome of asymmetric reactions: Development of the molecular mechanics-based program ACE and application to asymmetric epoxidation reactions

Application of Q2MM to Stereoselective Reactions

(2010) Sten O. Nilsson Lill et al.   CURRENT ORGANIC CHEMISTRY

Theory and application of medium to high throughput prediction method techniques for asymmetric catalyst design☆

(2010) Christopher R. Corbeil et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Is Enantioselectivity Predictable in Asymmetric Catalysis?

(2009) John M. Brown et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The contribution of computational studies to organometallic catalysis: descriptors, mechanisms and models

(2009) Natalie Fey   DALTON TRANSACTIONS

Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs

(2009) Christopher R. Corbeil et al.   Journal of Chemical Information and Modeling

The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization†

(2009) Anthony Nicholls et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantitative DFT Modeling of the Enantiomeric Excess for Dioxirane-Catalyzed Epoxidations

(2009) Severin T. Schneebeli et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Prediction of Enantioselectivity in Rhodium Catalyzed Hydrogenations

(2009) Patrick J. Donoghue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Toward a Computational Tool Predicting the Stereochemical Outcome of Asymmetric Reactions: Development and Application of a Rapid and Accurate Program Based on Organic Principles

(2008) Christopher R. Corbeil et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The effect of different electrostatic potentials on docking accuracy: A case study using DOCK5.4

(2008) Keng-Chang Tsai et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The Mechanism of the Rhodium(I)-Catalyzed [2 + 2 + 1] Carbocyclization Reaction of Dienes and CO: A Computational Study

(2008) William H. Pitcock Jr. et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational prediction of small-molecule catalysts

(2008) K. N. Houk et al.   NATURE