标题
Globally optimal catalytic fields for a Diels–Alder reaction
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 11, Pages 114106
出版商
AIP Publishing
发表日期
2020-03-17
DOI
10.1063/1.5142839
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Electrostatics as the Driving Force Behind the Catalytic Function of the Monoamine Oxidase A Enzyme Confirmed by Quantum Computations
- (2019) Alja Prah et al. ACS Catalysis
- Malleable parallelism with minimal effort for maximal throughput and maximal hardware load
- (2019) Florian Spenke et al. Computational and Theoretical Chemistry
- Measurement of Electric Fields Experienced by Urea Guest Molecules in the 18-Crown-6/Urea (1:5) Host–Guest Complex: An Experimental Reference Point for Electric-Field-Assisted Catalysis
- (2019) Ming W. Shi et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Search for Catalysts by Inverse Design: Artificial Intelligence, Mountain Climbers, and Alchemists
- (2019) Jessica G. Freeze et al. CHEMICAL REVIEWS
- Geodesic interpolation for reaction pathways
- (2019) Xiaolei Zhu et al. JOURNAL OF CHEMICAL PHYSICS
- Advances in Sustainable Catalysis: A Computational Perspective
- (2019) Matthew G. Quesne et al. Frontiers in Chemistry
- Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry
- (2019) Dmitrij Rappoport et al. Journal of Chemical Theory and Computation
- External electric field effects on chemical structure and reactivity
- (2019) Thijs Stuyver et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Electric field–induced selective catalysis of single-molecule reaction
- (2019) Xiaoyan Huang et al. Science Advances
- Reactive atomistic simulations of Diels-Alder reactions: The importance of molecular rotations
- (2019) Uxía Rivero et al. JOURNAL OF CHEMICAL PHYSICS
- TITAN: A Code for Modeling and Generating Electric Fields—Features and Applications to Enzymatic Reactivity
- (2019) Thijs Stuyver et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Optimization of Protein–Ligand Electrostatic Interactions Using an Alchemical Free-Energy Method
- (2019) Alexander D. Wade et al. Journal of Chemical Theory and Computation
- Computational Design of Clusters for Catalysis
- (2018) Elisa Jimenez-Izal et al. Annual Review of Physical Chemistry
- Structure and reactivity/selectivity control by oriented-external electric fields
- (2018) Sason Shaik et al. CHEMICAL SOCIETY REVIEWS
- Harnessing electrostatic catalysis in single molecule, electrochemical and chemical systems: a rapidly growing experimental tool box
- (2018) Simone Ciampi et al. CHEMICAL SOCIETY REVIEWS
- Nitrogen Fixation Catalyzed by Transition Metal Complexes: Recent Developments
- (2018) Nadja Stucke et al. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
- Globally Optimal Catalytic Fields – Inverse Design of Abstract Embeddings for Maximum Reaction Rate Acceleration
- (2018) Mark Dittner et al. Journal of Chemical Theory and Computation
- Catalysis of Methyl Transfer Reactions by Oriented External Electric Fields: Are Gold–Thiolate Linkers Innocent?
- (2018) Rajeev Ramanan et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Can electrostatic catalysis of Diels–Alder reactions be harnessed with pH-switchable charged functional groups?
- (2018) Heather M. Aitken et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The Matter Simulation (R)evolution
- (2018) Alán Aspuru-Guzik et al. ACS Central Science
- Efficient Syntheses of Diverse, Medicinally Relevant Targets Planned by Computer and Executed in the Laboratory
- (2018) Tomasz Klucznik et al. Chem
- Oriented-External Electric Fields Create Absolute Enantioselectivity in Diels-Alder Reactions: The Importance of the Molecular Dipole Moment
- (2018) Zhanfeng Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Inverse molecular design using machine learning: Generative models for matter engineering
- (2018) Benjamin Sanchez-Lengeling et al. SCIENCE
- Computational Design of Synthetic Enzymes
- (2018) Valerie Vaissier Welborn et al. CHEMICAL REVIEWS
- Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
- (2018) Konstantinos D. Vogiatzis et al. CHEMICAL REVIEWS
- Stabilization of activated fragments by shell-wise construction of an embedding environment
- (2017) Florian Krausbeck et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Alchemical Predictions for Computational Catalysis: Potential and Limitations
- (2017) Karthikeyan Saravanan et al. Journal of Physical Chemistry Letters
- The Importance of the Scaffold for de Novo Enzymes: A Case Study with Kemp Eliminase
- (2017) Asmit Bhowmick et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- External electric field control: driving the reactivity of metal-free azide–alkyne click reactions
- (2017) Kalishankar Bhattacharyya et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computational Optimization of Electric Fields for Improving Catalysis of a Designed Kemp Eliminase
- (2017) Valerie Vaissier et al. ACS Catalysis
- Conquering the hard cases of Lennard-Jones clusters with simple recipes
- (2017) Mark Dittner et al. Computational and Theoretical Chemistry
- An automated nudged elastic band method
- (2016) Esben L. Kolsbjerg et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Defining and quantifying the role of dynamics in enzyme catalysis
- (2016) Arieh Warshel et al. JOURNAL OF CHEMICAL PHYSICS
- Error-Safe, Portable, and Efficient Evolutionary Algorithms Implementation with High Scalability
- (2016) Johannes M. Dieterich et al. Journal of Chemical Theory and Computation
- Electrostatic catalysis of a Diels–Alder reaction
- (2016) Albert C. Aragonès et al. NATURE
- Oriented electric fields as future smart reagents in chemistry
- (2016) Sason Shaik et al. Nature Chemistry
- Theoretical Heterogeneous Catalysis: Scaling Relationships and Computational Catalyst Design
- (2016) Jeffrey Greeley Annual Review of Chemical and Biomolecular Engineering
- Measuring Electric Fields and Noncovalent Interactions Using the Vibrational Stark Effect
- (2015) Stephen D. Fried et al. ACCOUNTS OF CHEMICAL RESEARCH
- Influence of Molecular Structure on the Properties of Out-of-Equilibrium Oscillating Enzymatic Reaction Networks
- (2015) Albert S. Y. Wong et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Experimental demonstration of pH-dependent electrostatic catalysis of radical reactions
- (2015) Marta Klinska et al. Chemical Science
- Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts
- (2014) Thomas Weymuth et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Improved initial guess for minimum energy path calculations
- (2014) Søren Smidstrup et al. JOURNAL OF CHEMICAL PHYSICS
- A graph-based short-cut to low-energy structures
- (2014) Johannes M. Dieterich et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Probing the Electrostatics of Active Site Microenvironments along the Catalytic Cycle for Escherichia coli Dihydrofolate Reductase
- (2014) C. Tony Liu et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Extreme electric fields power catalysis in the active site of ketosteroid isomerase
- (2014) Stephen D. Fried et al. SCIENCE
- Computational design gains momentum in enzyme catalysis engineering
- (2013) Hein J. Wijma et al. FEBS Journal
- Metaheuristics-the metaphor exposed
- (2013) Kenneth Sörensen International Transactions in Operational Research
- Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters
- (2012) James J. P. Stewart JOURNAL OF MOLECULAR MODELING
- Exploring, Refining, and Validating the Paradynamics QM/MM Sampling
- (2012) Nikolay V. Plotnikov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Composition-induced structural transitions in mixed Lennard-Jones clusters: Global reparametrization and optimization
- (2011) Johannes M. Dieterich et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Global optimization
- (2011) Bernd Hartke Wiley Interdisciplinary Reviews-Computational Molecular Science
- Oriented Electric Fields Accelerate DielsâAlder Reactions and Control theendo/exoSelectivity
- (2010) Rinat Meir et al. CHEMPHYSCHEM
- External Electric Field Can Control the Catalytic Cycle of Cytochrome P450cam: A QM/MM Study
- (2010) Wenzhen Lai et al. Journal of Physical Chemistry Letters
- Accurate ab initio energy gradients in chemical compound space
- (2009) O. Anatole von Lilienfeld JOURNAL OF CHEMICAL PHYSICS
- OGOLEM: Global cluster structure optimisation for arbitrary mixtures of flexible molecules. A multiscaling, object-oriented approach
- (2009) Johannes M. Dieterich et al. MOLECULAR PHYSICS
- At the dawn of the 21st century: Is dynamics the missing link for understanding enzyme catalysis?
- (2009) Shina C. L. Kamerlin et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- A dynamic view of enzyme catalysis
- (2008) Aurora Jiménez et al. JOURNAL OF MOLECULAR MODELING
- Compound I in Heme Thiolate Enzymes: A Comparative QM/MM Study†
- (2008) Kyung-Bin Cho et al. JOURNAL OF PHYSICAL CHEMISTRY A
Create your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started