Towards the online computer-aided design of catalytic pockets

A survey of Hammett substituent constants and resonance and field parameters

Hansch, C. H., Leo, A. J., & TAFT, R. W. (1991) · Chemical Reviews · doi:10.1021/cr00002a004 · Cited by 8,760 · see citing works

Steric effects of phosphorus ligands in organometallic chemistry and homogeneous catalysis

Tolman, C. A. (1977) · Chemical Reviews · doi:10.1021/cr60307a002 · Cited by 4,824 · see citing works

GFN2-xTB─An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Bannwarth, C., Ehlert, S., & Grimme, S. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b01176 · Cited by 4,482 · see citing works

Handbook of Molecular Descriptors

Todeschini, R., & Consonni, V. (2000) · Methods and Principles in Medicinal Chemistry · doi:10.1002/9783527613106 · Cited by 4,107 · see citing works

The structure of proteins: Two hydrogen-bonded helical configurations of the polypeptide chain

Pauling, L. C., Corey, R. B., & Branson, H. R. (1951) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.37.4.205 · Cited by 2,919 · see citing works

The Effect of Structure upon the Reactions of Organic Compounds. Benzene Derivatives

Hammett, L. P. (1937) · Journal of the American Chemical Society · doi:10.1021/ja01280a022 · Cited by 2,294 · see citing works

Einfluss der Configuration auf die Wirkung der Enzyme

Fischer, E. (1894) · Berichte der deutschen chemischen Gesellschaft · doi:10.1002/cber.18940270364 · Cited by 1,841 · see citing works

Privileged Chiral Catalysts

Yoon, T. P., & Jacobsen, E. N. (2003) · Science · doi:10.1126/science.1083622 · Cited by 1,462 · see citing works

Kemp elimination catalysts by computational enzyme design

Röthlisberger, D., Khersonsky, O., Wollacott, A. M., Jiang, L., DeChancie, J., Betker, J. L., Gallaher, J. L., Althoff, E. A., Zanghellini, A., Dym, O., et al. (2008) · Nature · doi:10.1038/nature06879 · Cited by 1,299 · see citing works

Predicting reaction performance in C–N cross-coupling using machine learning

Ahneman, D. T., Estrada, J. G., Lin, S., Dreher, S. D., & Doyle, A. G. (2018) · Science · doi:10.1126/science.aar5169 · Cited by 1,058 · see citing works

SambVca 2. A Web Tool for Analyzing Catalytic Pockets with Topographic Steric Maps

Falivene, L., Credendino, R., Poater, A., Petta, A., Serra, L., Oliva, R., Scarano, V., & Cavallo, L. (2016) · Organometallics · doi:10.1021/acs.organomet.6b00371 · Cited by 912 · see citing works

Samb V ca: A Web Application for the Calculation of the Buried Volume of N‐Heterocyclic Carbene Ligands

Poater, A., Cosenza, B., Correa, A., et al. (2009) · European Journal of Inorganic Chemistry · doi:10.1002/ejic.200801160 · Cited by 860 · see citing works

Artificial Metalloenzymes: Reaction Scope and Optimization Strategies

Schwizer, F., Okamoto, Y., Heinisch, T., Gu, Y., Pellizzoni, M. M., Lebrun, V., Reuter, R., Köhler, V., Lewis, J. C., & Ward, T. R. (2017) · Chemical Reviews · doi:10.1021/acs.chemrev.7b00014 · Cited by 836 · see citing works

B97-3c: A revised low-cost variant of the B97-D density functional method

Brandenburg, J. G., Bannwarth, C., Hansen, A., & Grimme, S. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5012601 · Cited by 776 · see citing works

Prediction of higher-selectivity catalysts by computer-driven workflow and machine learning

Zahrt, A. F., Henle, J. J., Rose, B. T., Wang, Y., Darrow, W. T., & Denmark, S. E. (2019) · Science · doi:10.1126/science.aau5631 · Cited by 683 · see citing works

Evolution of Proteolytic Enzymes

Neurath, H. (1984) · Science · doi:10.1126/science.6369538 · Cited by 644 · see citing works

Cloud-based design and manufacturing: A new paradigm in digital manufacturing and design innovation

Wu, D., Rosen, D. W., Wang, L., & Schaefer, D. (2014) · Computer-Aided Design · doi:10.1016/j.cad.2014.07.006 · Cited by 614 · see citing works

The Catalytic Site Atlas: a resource of catalytic sites and residues identified in enzymes using structural data

Porter, C. T. (2003) · Nucleic Acids Research · doi:10.1093/nar/gkh028 · Cited by 605 · see citing works

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

Babin, V., Leforestier, C., & Paesani, F. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400863t · Cited by 559 · see citing works

A Combined Experimental and Theoretical Study Examining the Binding of N-Heterocyclic Carbenes (NHC) to the Cp*RuCl (Cp* = η5-C5Me5) Moiety: Insight into Stereoelectronic Differences between Unsaturated and Saturated NHC Ligands

Hillier, A. C., Sommer, W., Yong, B. S., et al. (2003) · Organometallics · doi:10.1021/om034016k · Cited by 480 · see citing works

Steric and electronic effects in the bonding of N-heterocyclic ligands to transition metals

Cavallo, L., Correa, A., Costabile, C., et al. (2005) · Journal of Organometallic Chemistry · doi:10.1016/j.jorganchem.2005.07.012 · Cited by 480 · see citing works

The Organometallic Chemistry of the Transition Metals

(2014) · Wiley eBooks · doi:10.1002/9781118788301 · Cited by 468 · see citing works

Predictive and mechanistic multivariate linear regression models for reaction development

Santiago, C. B., Guo, J.-Y., & Sigman, M. S. (2018) · Chemical Science · doi:10.1039/c7sc04679k · Cited by 403 · see citing works

Molecular recognition

Hubbard, S. J., Campbell, S. F., & Thornton, J. M. (1991) · Journal of Molecular Biology · doi:10.1016/0022-2836(91)90027-4 · Cited by 363 · see citing works

Development and Application of New Steric Substituent Parameters in Drug Design

Verloop, A., Hoogenstraaten, W., & Tipker, J. (1976) · Elsevier eBooks · doi:10.1016/b978-0-12-060307-7.50010-9 · Cited by 360 · see citing works

The Development of Multidimensional Analysis Tools for Asymmetric Catalysis and Beyond

Sigman, M. S., Harper, K. C., Bess, E. N., & Milo, A. (2016) · Accounts of Chemical Research · doi:10.1021/acs.accounts.6b00194 · Cited by 357 · see citing works

The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study

Deng, L., Woo, T. K., Cavallo, L., Margl, P. M., & Ziegler, T. (1997) · Journal of the American Chemical Society · doi:10.1021/ja970226a · Cited by 333 · see citing works

Thermodynamics of N-Heterocyclic Carbene Dimerization: The Balance of Sterics and Electronics

Poater, A., Ragone, F., Giudice, S., et al. (2008) · Organometallics · doi:10.1021/om8001119 · Cited by 289 · see citing works

Thermographic Selection of Effective Catalysts from an Encoded Polymer-Bound Library

Taylor, S. J., & Morken, J. P. (1998) · Science · doi:10.1126/science.280.5361.267 · Cited by 286 · see citing works

BRENDA in 2017: new perspectives and new tools in BRENDA

Placzek, S., Schomburg, I., Chang, A., Jeske, L., Ulbrich, M., Tillack, J., & Schomburg, D. (2016) · Nucleic Acids Research · doi:10.1093/nar/gkw952 · Cited by 274 · see citing works

Parameterization of phosphine ligands demonstrates enhancement of nickel catalysis via remote steric effects

Wu, K., & Doyle, A. G. (2017) · Nature Chemistry · doi:10.1038/nchem.2741 · Cited by 258 · see citing works

Comparing the Enantioselective Power of Steric and Electrostatic Effects in Transition‐Metal‐Catalyzed Asymmetric Synthesis

Poater, A., Ragone, F., Mariz, R., et al. (2010) · Chemistry - A European Journal · doi:10.1002/chem.201001938 · Cited by 255 · see citing works

A Fully Integrated High-Throughput Screening Methodology for the Discovery of New Polyolefin Catalysts: Discovery of a New Class of High Temperature Single-Site Group (IV) Copolymerization Catalysts

Boussie, T. R., Diamond, G. M., Goh, C., Hall, K. A., LaPointe, A. M., Leclerc, M. K., Lund, C., Murphy, V., Shoemaker, J. A. W., Tracht, U., et al. (2003) · Journal of the American Chemical Society · doi:10.1021/ja020868k · Cited by 222 · see citing works

Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal–phosphorus bond

Fey, N., Orpen, A. G., & Harvey, J. N. (2008) · Coordination Chemistry Reviews · doi:10.1016/j.ccr.2008.04.017 · Cited by 219 · see citing works

Three-Dimensional Correlation of Steric and Electronic Free Energy Relationships Guides Asymmetric Propargylation

Harper, K. C., & Sigman, M. S. (2011) · Science · doi:10.1126/science.1206997 · Cited by 214 · see citing works

The Structure of Fibrous Proteins of the Collagen-Gelatin Group

Pauling, L. C., & Corey, R. B. (1951) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.37.5.272 · Cited by 187 · see citing works

Biosynthesis of L-p-hydroxyphenylglycine, a non-proteinogenic amino acid constituent of peptide antibiotics

Hubbard, B. K., Thomas, M. G., & Walsh, C. T. (2000) · Chemistry & Biology · doi:10.1016/s1074-5521(00)00043-0 · Cited by 178 · see citing works

Site-Directed Surface Derivatization of MCM-41: Use of High-Resolution Transmission Electron Microscopy and Molecular Recognition for Determining the Position of Functionality within Mesoporous Materials

Shephard, D. S., Zhou, W., Maschmeyer, T., Matters, J. M., Roper, C. L., Parsons, S., Johnson, B. F. G., & Duer, M. J. (1998) · Angewandte Chemie International Edition · doi:10.1002/(sici)1521-3773(19981016)37:19 · Cited by 166 · see citing works

Highly Ambiphilic Room Temperature Stable Six-Membered Cyclic (Alkyl)(amino)carbenes

Weinstein, C. M., Junor, G. P., Tolentino, D. R., et al. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b05518 · Cited by 149 · see citing works

Complexes [(P2)Rh(hfacac)] as Model Compounds for the Fragment [(P2)Rh] and as Highly Active Catalysts for CO2 Hydrogenation: The Accessible Molecular Surface (AMS) Model as an Approach to Quantifying the Intrinsic Steric Properties of Chelating Ligands in Homogeneous Catalysis

Angermund, K. P., Baumann, W., Dinjus, E., et al. (1997) · Chemistry - A European Journal · doi:10.1002/chem.19970030516 · Cited by 140 · see citing works

Biosynthesis of the Vancomycin Group of Antibiotics: Involvement of an Unusual Dioxygenase in the Pathway to (S)-4-Hydroxyphenylglycine

Choroba, O. W., Williams, D. H., & Spencer, J. B. (2000) · Journal of the American Chemical Society · doi:10.1021/ja000076v · Cited by 131 · see citing works

Ligand Steric Contours To Understand the Effects of N -Heterocyclic Carbene Ligands on the Reversal of Regioselectivity in Ni-Catalyzed Reductive Couplings of Alkynes and Aldehydes

Liu, P., Montgomery, J., & Houk, K. N. (2011) · Journal of the American Chemical Society · doi:10.1021/ja202007s · Cited by 127 · see citing works

Accurate DFT-D3 Calculations in a Small Basis Set

Hostaš, J., & Řezáč, J. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00365 · Cited by 127 · see citing works

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

Fey, N. (2009) · Dalton Transactions · doi:10.1039/b913356a · Cited by 125 · see citing works

Electron-Rich Metal Cations Enable Synthesis of High Molecular Weight, Linear Functional Polyethylenes

Zhang, W., Waddell, P. M., Tiedemann, M. A., et al. (2018) · Journal of the American Chemical Society · doi:10.1021/jacs.8b04712 · Cited by 125 · see citing works

NHC Ligands Tailored for Simultaneous Regio- and Enantiocontrol in Nickel-Catalyzed Reductive Couplings

Wang, H., Lü, G., Sormunen, G. J., et al. (2017) · Journal of the American Chemical Society · doi:10.1021/jacs.7b04583 · Cited by 117 · see citing works

“Living” Propene Polymerization with Bis(phenoxyimine) Group 4 Metal Catalysts: New Strategies and Old Concepts

Talarico, G., Busico, V., & Cavallo, L. (2004) · Organometallics · doi:10.1021/om049296y · Cited by 89 · see citing works

Prediction of Catalyst and Substrate Performance in the Enantioselective Propargylation of Aliphatic Ketones by a Multidimensional Model of Steric Effects

Harper, K. C., Vilardi, S. C., & Sigman, M. S. (2013) · Journal of the American Chemical Society · doi:10.1021/ja4001807 · Cited by 87 · see citing works

Using Physical Organic Parameters To Correlate Asymmetric Catalyst Performance

Harper, K. C., & Sigman, M. S. (2013) · The Journal of Organic Chemistry · doi:10.1021/jo4002239 · Cited by 85 · see citing works

Two Roads Diverged: The Structure of Hydroxymandelate Synthase from Amycolatopsis orientalis in Complex with 4-Hydroxymandelate,

Brownlee, J. M., He, P., Moran, G. R., et al. (2008) · Biochemistry · doi:10.1021/bi701438r · Cited by 70 · see citing works

Quantifying ligand effects in high-oxidation-state metal catalysis

Billow, B. S., McDaniel, T. J., & Odom, A. L. (2017) · Nature Chemistry · doi:10.1038/nchem.2843 · Cited by 70 · see citing works

Inversion of Enantioselectivity of a Mononuclear Non‐Heme Iron(II)‐dependent Hydroxylase by Tuning the Interplay of Metal‐Center Geometry and Protein Structure

Pratter, S. M., Konstantinovics, C., Giuro, C. M. L. D., et al. (2013) · Angewandte Chemie International Edition · doi:10.1002/anie.201304633 · Cited by 68 · see citing works

The organometallic chemistry of the transition elements

Leigh, G. J. (1992) · Journal of Organometallic Chemistry · doi:10.1016/0022-328x(92)88027-g · Cited by 58 · see citing works

Stereocartography: A Computational Mapping Technique That Can Locate Regions of Maximum Stereoinduction around Chiral Catalysts

Lipkowitz, K. B., D'Hue, C., Sakamoto, T., et al. (2002) · Journal of the American Chemical Society · doi:10.1021/ja0207192 · Cited by 56 · see citing works

Automated Design of Realistic Organometallic Molecules from Fragments

Foscato, M., Occhipinti, G., Venkatraman, V., Alsberg, B. K., & Jensen, V. R. (2014) · Journal of Chemical Information and Modeling · doi:10.1021/ci4007497 · Cited by 49 · see citing works

Steric effects. V. Barriers to internal rotation

Charton, M., & Charton, B. I. (1975) · Journal of the American Chemical Society · doi:10.1021/ja00855a029 · Cited by 27 · see citing works

Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies

Mühlbach, A. H., Vaucher, A. C., & Reiher, M. (2016) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b01156 · Cited by 23 · see citing works

Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning

Nandy, A., Duan, C., Taylor, M. G., Liu, F., Steeves, A. H., & Kulik, H. J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00347 · Cited by 358 · see citing works

Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization

Maley, S. M., Kwon, D.-H., Rollins, N., Stanley, J. C., Sydora, O. L., Bischof, S. M., & Ess, D. H. (2020) · Chemical Science · doi:10.1039/d0sc03552a · Cited by 81 · see citing works

Machine Learning for the Discovery, Design, and Engineering of Materials.

Duan, C., Nandy, A., & Kulik, H. J. (2022) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-092320-120230 · Cited by 69 · see citing works

Indium phosphasalen catalysts showing high isoselectivity and activity in racemic lactide and lactone ring opening polymerizations

Yuntawattana, N., McGuire, T. M., Durr, C. B., Buchard, A., & Williams, C. K. (2020) · Catalysis Science & Technology · doi:10.1039/d0cy01484b · Cited by 35 · see citing works

Interactive-quantum-chemical-descriptors enabling accurate prediction of an activation energy through machine learning

Mikami, K. (2020) · Polymer · doi:10.1016/j.polymer.2020.122738 · Cited by 22 · see citing works

Reactivity of Nucleosides Toward Hydroxyl Radicals in Aqueous Solution

Shinohara, H., MASUDA, T., & KONDO, M. (1976) · Journal of Radiation Research · doi:10.1269/jrr.17.230 · Cited by 4 · see citing works

Quantum chemical study of the reactivity of 3-brommaleimide and 3-(arylamino)maleimide derivatives

Панов, А. В., Bykov, E. E., Simonov, A. Y., et al. (2021) · AIP conference proceedings · doi:10.1063/5.0068441

Reactivity of Anionic Pentacoordinated Silicon Complexes towards Nucleophiles

Boudin, A., Cerveau, G., Chuit, C., et al. (1986) · Angewandte Chemie International Edition in English · doi:10.1002/anie.198604731 · Cited by 48 · see citing works

Isopropyl-substituted o-benzoquinones and oxanthrenequinones. Effect of steric shielding of alkyl substituents on reactivity

Kocherova, T. N., Druzhkov, N. O., Shavyrin, A. S., et al. (2021) · Russian Chemical Bulletin · doi:10.1007/s11172-021-3167-6 · Cited by 14 · see citing works

Steric Effects in ortho CH Activation of Aromatic Systems

Novàk, Z., Tóth, B. L., & Stirling, A. (2022) · Handbook of CH‐Functionalization · doi:10.1002/9783527834242.chf0080