Citations to this article as recorded by CrossRef and RSC Journals (42 citations).

Computational organic chemistry

Steven M. Bachrach

Annu. Rep. Prog. Chem., Sect. B: Org. Chem., 2008, 104, 394
DOI: 10.1039/b719311b

Accuracy of the microsolvation–continuum approach in computing the pKa and the free energies of formation of phosphate species in aqueous solution

Emilia Tang, Devis Di Tommaso and Nora H. de Leeuw

Phys. Chem. Chem. Phys., 2010, 12, 13804
DOI: 10.1039/c0cp00175a

Phosphate ester analogues as probes for understanding enzyme catalysed phosphoryl transfer

Abdulfattah Alkherraz, Shina C. L. Kamerlin, Guoqiang Feng, Qaiser I. Sheikh, Arieh Warshel and Nicholas H. Williams

Faraday Discuss., 2010, 145, 281
DOI: 10.1039/B908398G

Discovery of precise pH-controlled biomimetic catalysts: defective zirconium metal–organic frameworks as alkaline phosphatase mimics

Ming Xu, Liang Feng, Li-Na Yan, Sha-Sha Meng, Shuai Yuan, Meng-Jun He, Hong Liang, Xin-Yu Chen, Hai-Yan Wei, Zhi-Yuan Gu and Hong-Cai Zhou

Nanoscale, 2019, 11, 11270
DOI: 10.1039/C9NR02962A

Challenges and advances in the computational modeling of biological phosphate hydrolysis

Dušan Petrović, Klaudia Szeler and Shina Caroline Lynn Kamerlin

Chem. Commun., 2018, 54, 3077
DOI: 10.1039/C7CC09504J

Modeling catalytic promiscuity in the alkaline phosphatase superfamily

Fernanda Duarte, Beat Anton Amrein and Shina Caroline Lynn Kamerlin

Phys. Chem. Chem. Phys., 2013, 15, 11160
DOI: 10.1039/c3cp51179k

The Alkaline Hydrolysis of Sulfonate Esters: Challenges in Interpreting Experimental and Theoretical Data

Fernanda Duarte, Ting Geng, Gaël Marloie, Adel O. Al Hussain, Nicholas H. Williams and Shina Caroline Lynn Kamerlin

J. Org. Chem., 2014, 79, 2816
DOI: 10.1021/jo402420t

Specificities of application of the supermolecule method to the calculation of reaction mechanisms in a protonodonor medium. Ethylene carbonate aminolysis in methanol

Maxim V. Zabalov and Roald P. Tiger

Theor Chem Acc, 2017, 136
DOI: 10.1007/s00214-017-2124-9

Theoretical studies on the effect of sulfur substitution for the methanolysis of cyclic and acyclic phosphate esters

Futing Xia, Qiulin Zhang, Kai Tian and Hua Zhu

Computational and Theoretical Chemistry, 2014, 1048, 35
DOI: 10.1016/j.comptc.2014.09.001

Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution

Marcelo A. Chagas, Eufrásia S. Pereira, Júlio Cosme S. Da Silva and Willian R. Rocha

J Mol Model, 2018, 24
DOI: 10.1007/s00894-018-3798-1

Quantum Mechanical/Effective Fragment Potential (QM/EFP) Study of Phosphate Monoester Aminolysis in Aqueous Solution

Dalva E. C. Ferreira, Bruno P. D. Florentino, Willian R. Rocha and Faruk Nome

J. Phys. Chem. B, 2009, 113, 14831
DOI: 10.1021/jp907014r

Alkali‐Metal‐Ion Catalysis and Inhibition in the Nucleophilic Displacement Reaction of Y‐Substituted Phenyl Diphenylphosphinates and Diphenylphosphinothioates with Alkali‐Metal Ethoxides: Effect of Changing the Electrophilic Center from PO to PS

Ik‐Hwan Um, Young‐Hee Shin, Jee‐Eun Park, Ji‐Sun Kang and Erwin Buncel

Chemistry A European J, 2012, 18, 961
DOI: 10.1002/chem.201102404

Mechanism and Transition State Structure of Aryl Methylphosphonate Esters Doubly Coordinated to a Dinuclear Cobalt(III) Center

Guoqiang Feng, Eric A. Tanifum, Harry Adams, Alvan C. Hengge and Nicholas H. Williams

J. Am. Chem. Soc., 2009, 131, 12771
DOI: 10.1021/ja904134n

Mechanistic Insights into RNA Transphosphorylation from Kinetic Isotope Effects and Linear Free Energy Relationships of Model Reactions

Haoyuan Chen, Timothy J. Giese, Ming Huang , Kin‐Yiu Wong , Michael E. Harris and Darrin M. York

Chemistry A European J, 2014, 20, 14336
DOI: 10.1002/chem.201403862

Concerted or Stepwise: How Much Do Free-Energy Landscapes Tell Us about the Mechanisms of Elimination Reactions?

Fernanda Duarte, Scott Gronert and Shina Caroline Lynn Kamerlin

J. Org. Chem., 2014, 79, 1280
DOI: 10.1021/jo402702m

Effect of sulfur substitution for methanolysis of paraoxon: CO vs. PO bond cleavage from density-functional theory

Futing Xia and Hua Zhu

Computational and Theoretical Chemistry, 2012, 982, 8
DOI: 10.1016/j.comptc.2011.11.052

Theoretical exploration of the water exchange mechanism of the polyoxocation GaO4Al12(OH)24(H2O)127+ in aqueous solution

Zhaosheng Qian, Hui Feng, Zhenjiang Zhang, Wenjing Yang, Miao Wang, Yingjie Wang and Shuping Bi

Geochimica et Cosmochimica Acta, 2009, 73, 1588
DOI: 10.1016/j.gca.2008.12.017

Progress in Ab Initio QM/MM Free-Energy Simulations of Electrostatic Energies in Proteins: Accelerated QM/MM Studies of pKa, Redox Reactions and Solvation Free Energies

Shina C. L. Kamerlin, Maciej Haranczyk and Arieh Warshel

J. Phys. Chem. B, 2009, 113, 1253
DOI: 10.1021/jp8071712

Kinetics and product distribution of p‐nitrophenyl phosphate dianion solvolysis in ternary DMSO/alcohol/water mixtures are compatible with metaphosphate formation

F. S. Lima, H. Chaimovich and I. M. Cuccovia

J of Physical Organic Chem, 2012, 25, 9
DOI: 10.1002/poc.1856

Single-Molecule Force Spectroscopy Measurements of Bond Elongation during a Bimolecular Reaction

Sri Rama Koti Ainavarapu, Arun P. Wiita, Lorna Dougan, Einar Uggerud and Julio M. Fernandez

J. Am. Chem. Soc., 2008, 130, 6479
DOI: 10.1021/ja800180u

Ab Initio QM/MM Studies of the Phosphoryl Transfer Reaction Catalyzed by PEP Mutase Suggest a Dissociative Metaphosphate Transition State

Dingguo Xu and Hua Guo

J. Phys. Chem. B, 2008, 112, 4102
DOI: 10.1021/jp0776816

Alkaline hydrolysis of ethylene phosphate: An ab initio study by supermolecule model and polarizable continuum approach

Futing Xia and Hua Zhu

J Comput Chem, 2011, 32, 2545
DOI: 10.1002/jcc.21834

Scalable Indirect Free Energy Method Applied to Divalent Cation-Metalloprotein Binding

Jacob Litman, Andrew C. Thiel and Michael J. Schnieders

J. Chem. Theory Comput., 2019, 15, 4602
DOI: 10.1021/acs.jctc.9b00147

Theoretical Investigations on the Thermal Decomposition Mechanism of 5-Hydroxy-6-hydroperoxy-5,6-dihydrothymidine in Water

Ze-qin Chen and Ying Xue

J. Phys. Chem. B, 2010, 114, 12641
DOI: 10.1021/jp100933d

Multipolar Ewald Methods, 2: Applications Using a Quantum Mechanical Force Field

Timothy J. Giese, Maria T. Panteva, Haoyuan Chen and Darrin M. York

J. Chem. Theory Comput., 2015, 11, 451
DOI: 10.1021/ct500799g

Resolving Apparent Conflicts between Theoretical and Experimental Models of Phosphate Monoester Hydrolysis

Fernanda Duarte, Johan Åqvist, Nicholas H. Williams and Shina C. L. Kamerlin

J. Am. Chem. Soc., 2015, 137, 1081
DOI: 10.1021/ja5082712

Density functional calculations on the effect of sulfur substitution for 2′-hydroxypropyl-p-nitrophenyl phosphate: C O vs. P O bond cleavage

Futing Xia and Hua Zhu

Bioorganic Chemistry, 2012, 40, 99
DOI: 10.1016/j.bioorg.2011.09.003

Density Functional Theory Study of the Complexation of the Uranyl Dication with Anionic Phosphate Ligands with and without Water Molecules

Virgil E. Jackson, Keith E. Gutowski and David A. Dixon

J. Phys. Chem. A, 2013, 117, 8939
DOI: 10.1021/jp405470k

Theoretical Study of the Acid-Promoted Hydrolysis of Oxazolin-5-one: A Microhydration Model

Yi Zeng, Ying Xue and Guosen Yan

J. Phys. Chem. B, 2008, 112, 10659
DOI: 10.1021/jp8025418

A Torquoselective Thermal 6π‐Electrocyclization Approach to 1,4‐Cyclohexadienes via Solvent‐Aided Proton Transfer: Experimental and Theoretical Studies

Jayanta Saha, Soumadip Banerjee, Sidhartha Malo, Abhijit Kumar Das and Indrajit Das

Chemistry A European J, 2024, 30
DOI: 10.1002/chem.202304009

Structure and Ultrafast X-ray Diffraction of the Hydrated Metaphosphate

Ming Zhang, Sizhe Li, Hanwei Yang, Gaoxing Song, Chengyin Wu and Zheng Li

J. Phys. Chem. A, 2024, 128, 3086
DOI: 10.1021/acs.jpca.4c00346

On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution

Edina Rosta, Shina C. L. Kamerlin and Arieh Warshel

Biochemistry, 2008, 47, 3725
DOI: 10.1021/bi702106m

Catalytic Redundancies and Conformational Plasticity Drives Selectivity and Promiscuity in Quorum Quenching Lactonases

Marina Corbella, Joe Bravo, Andrey O. Demkiv, Ana Rita Calixto, Kitty Sompiyachoke, Celine Bergonzi, Alfie-Louise R. Brownless, Mikael H. Elias and Shina Caroline Lynn Kamerlin

JACS Au, 2024, 4, 3519
DOI: 10.1021/jacsau.4c00404

Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies

Shina C. L. Kamerlin, Jan Florián and Arieh Warshel

ChemPhysChem, 2008, 9, 1767
DOI: 10.1002/cphc.200800356

Density functional calculations on alcoholysis and thiolysis of phosphate triesters: Stepwise or concerted?

Futing Xia, Kai Tian and Hua Zhu

Computational and Theoretical Chemistry, 2013, 1017, 60
DOI: 10.1016/j.comptc.2013.05.008

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

Shinichi Yamabe, Guixiang Zeng, Wei Guan and Shigeyoshi Sakaki

J. Comput. Chem., 2014, 35, 2195
DOI: 10.1002/jcc.23736

Modeling the Alkaline Hydrolysis of Diaryl Sulfate Diesters: A Mechanistic Study

Klaudia Szeler, Nicholas H. Williams, Alvan C. Hengge and Shina C. L. Kamerlin

J. Org. Chem., 2020, 85, 6489
DOI: 10.1021/acs.joc.0c00441

Designing an Appropriate Computational Model for DNA Nucleoside Hydrolysis: A Case Study of 2′-Deoxyuridine

Jennifer L. Przybylski and Stacey D. Wetmore

J. Phys. Chem. B, 2009, 113, 6533
DOI: 10.1021/jp810472q

Insights into Catalytic Gas-Phase Hydrolysis of Organophosphate Chemical Warfare Agents by MOF-Supported Bimetallic Metal-Oxo Clusters

Haoyuan Chen and Randall Q. Snurr

ACS Appl. Mater. Interfaces, 2020, 12, 14631
DOI: 10.1021/acsami.9b19484

Are Mixed Explicit/Implicit Solvation Models Reliable for Studying Phosphate Hydrolysis? A Comparative Study of Continuum, Explicit and Mixed Solvation Models

Shina C. L. Kamerlin, Maciej Haranczyk and Arieh Warshel

ChemPhysChem, 2009, 10, 1125
DOI: 10.1002/cphc.200800753

Theoretical Comparison ofp-Nitrophenyl Phosphate and Sulfate Hydrolysis in Aqueous Solution: Implications for Enzyme-Catalyzed Sulfuryl Transfer

Shina Caroline Lynn Kamerlin

J. Org. Chem., 2011, 76, 9228
DOI: 10.1021/jo201104v

27Al NMR Chemical Shifts and Relative Stabilities of Aqueous Monomeric Al3+ Hydrolytic Species with Different Coordination Structures

Shaonan Dong, Wenjing Shi, Jing Zhang and Shuping Bi

ACS Earth Space Chem., 2019, 3, 1353
DOI: 10.1021/acsearthspacechem.9b00102