Literature DB >> 24825309

Computational catalysis--past, present, and future.

Walter Thiel1.   

Abstract

Keywords:  biocatalysis; electronic structure; enantioselectivity; multiscale modeling; quantum chemistry

Year:  2014        PMID： 24825309     DOI： 10.1002/anie.201402118

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  12 in total

1.  Pursuit of Noncovalent Interactions for Strategic Site-Selective Catalysis.

Authors:  F Dean Toste; Matthew S Sigman; Scott J Miller
Journal:  Acc Chem Res       Date:  2017-03-21       Impact factor: 22.384

2.  Kinetic Analysis of a Cysteine-Derived Thiyl-Catalyzed Asymmetric Vinylcyclopropane Cycloaddition Reflects Numerous Attractive Noncovalent Interactions.

Authors:  Amanda K Turek; Marcus H Sak; Scott J Miller
Journal:  J Am Chem Soc       Date:  2021-09-23       Impact factor: 16.383

3.  Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants.

Authors:  Yosuke Sumiya; Yu Harabuchi; Yuuya Nagata; Satoshi Maeda
Journal:  JACS Au       Date:  2022-04-22

4.  The (not so) simple prediction of enantioselectivity - a pipeline for high-fidelity computations.

Authors:  Rubén Laplaza; Jan-Grimo Sobez; Matthew D Wodrich; Markus Reiher; Clémence Corminboeuf
Journal:  Chem Sci       Date:  2022-05-18       Impact factor: 9.969

5.  Molecular Dynamics Simulations of a Conformationally Mobile Peptide-Based Catalyst for Atroposelective Bromination.

Authors:  Xin Cindy Yan; Anthony J Metrano; Michael J Robertson; Nadia C Abascal; Julian Tirado-Rives; Scott J Miller; William L Jorgensen
Journal:  ACS Catal       Date:  2018-09-13       Impact factor: 13.084

6.  Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity : Iron-based organometallic compounds for ethylene polymerization as testing molecules.

Authors:  Jorge I Martínez-Araya; Daniel Glossman-Mitnik
Journal:  J Mol Model       Date:  2018-01-18       Impact factor: 1.810

7.  Diversity of Secondary Structure in Catalytic Peptides with β-Turn-Biased Sequences.

Authors:  Anthony J Metrano; Nadia C Abascal; Brandon Q Mercado; Eric K Paulson; Anna E Hurtley; Scott J Miller
Journal:  J Am Chem Soc       Date:  2016-12-28       Impact factor: 15.419

8.  Discovery of a synthesis method for a difluoroglycine derivative based on a path generated by quantum chemical calculations.

Authors:  Tsuyoshi Mita; Yu Harabuchi; Satoshi Maeda
Journal:  Chem Sci       Date:  2020-05-22       Impact factor: 9.825

Review 9.  Computational Design of Functionalized Metal-Organic Framework Nodes for Catalysis.

Authors:  Varinia Bernales; Manuel A Ortuño; Donald G Truhlar; Christopher J Cramer; Laura Gagliardi
Journal:  ACS Cent Sci       Date:  2017-12-21       Impact factor: 14.553

10.  A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes.

Authors:  Gerhard König; Frank C Pickard; Jing Huang; Walter Thiel; Alexander D MacKerell; Bernard R Brooks; Darrin M York
Journal:  Molecules       Date:  2018-10-19       Impact factor: 4.411
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