Temperature-Dependent Kinetic Isotope Effects in R67 Dihydrofolate Reductase from Path-Integral Simulations

por Mhashal, Anil R., Major, Dan Thomas
Publicado en J Phys Chem B (2021)

Combined QM/MM and Path Integral Simulations of Kinetic Isotope Effects in the Proton Transfer Reaction Between Nitroethane and Acetate Ion in Water

por GAO, JIALI, WONG, KIN-YIU, MAJOR, DAN T.
Publicado 2008

Simulations of Remote Mutants of Dihydrofolate Reductase Reveal the Nature of a Network of Residues Coupled to Hydride Transfer

por Roston, Daniel, Kohen, Amnon, Doron, Dvir, Major, Dan T.
Publicado 2014

Chemical Control in the Battle against Fidelity in Promiscuous Natural Product Biosynthesis: The Case of Trichodiene Synthase

por Dixit, Mudit, Weitman, Michal, Gao, Jiali, Major, Dan T.
Publicado en ACS Catal (2016)

Comment on “Substrate Folding Modes in Trichodiene Synthase: A Determinant of Chemo- and Stereoselectivity”

por Dixit, Mudit, Weitman, Michal, Gao, Jiali, Major, Dan T.
Publicado en ACS Catal (2017)

How Accurate Are Transition States from Simulations of Enzymatic Reactions?

por Doron, Dvir, Kohen, Amnon, Nam, Kwangho, Major, Dan Thomas
Publicado 2014

Shaping Polyyne Rods by Using an Electric Field

por Rozental, Esther, Altus, Eli, Major, Dan Thomas, Hoz, Shmaryahu
Publicado en ChemistryOpen (2017)

Molecular dynamics simulations of the intramolecular proton transfer and carbanion stabilization in the pyridoxal 5′-phosphate dependent enzymes l-dopa decarboxylase and alanine ra...

por Lin, Yen-Lin, Gao, Jiali, Rubinstein, Amir, Major, Dan Thomas
Publicado 2011

Understanding the role of active site residues in CotB2 catalysis using a cluster model

por Raz, Keren, Driller, Ronja, Brück, Thomas, Loll, Bernhard, Major, Dan T
Publicado en Beilstein J Org Chem (2020)

The role of the Met(20) loop in the hydride transfer in Escherichia coli dihydrofolate reductase

por Mhashal, Anil R., Vardi-Kilshtain, Alexandra, Kohen, Amnon, Major, Dan Thomas
Publicado en J Biol Chem (2017)

Enzyme structure captures four cysteines aligned for disulfide relay

por Gat, Yair, Vardi-Kilshtain, Alexandra, Grossman, Iris, Major, Dan Thomas, Fass, Deborah
Publicado 2014

Mechanisms and Free Energies of Enzymatic Reactions

por Gao, Jiali, Ma, Shuhua, Major, Dan T., Nam, Kwangho, Pu, Jingzhi, Truhlar, Donald G.
Publicado en Chem Rev (2006)

Differential quantum tunneling contributions in nitroalkane oxidase catalyzed and the uncatalyzed proton transfer reaction

por Major, Dan T., Heroux, Annie, Orville, Allen M., Valley, Michael P., Fitzpatrick, Paul F., Gao, Jiali
Publicado 2009

Role of Microsolvation and Quantum Effects in the Accurate Prediction of Kinetic Isotope Effects: The Case of Hydrogen Atom Abstraction in Ethanol by Atomic Hydrogen in Aqueous Sol...

por Kannath, Suraj, Adamczyk, Paweł, Ferro-Costas, David, Fernández-Ramos, Antonio, Major, Dan Thomas, Dybala-Defratyka, Agnieszka
Publicado en J Chem Theory Comput (2020)

Current understanding and biotechnological application of the bacterial diterpene synthase CotB2

por Driller, Ronja, Garbe, Daniel, Mehlmer, Norbert, Fuchs, Monika, Raz, Keren, Major, Dan Thomas, Brück, Thomas, Loll, Bernhard
Publicado en Beilstein J Org Chem (2019)

Structural and Kinetic Studies of Formate Dehydrogenase from Candida boidinii

por Guo, Qi, Gakhar, Lokesh, Wickersham, Kyle, Francis, Kevin, Vardi-Kilshtain, Alexandra, Major, Dan T., Cheatum, Christopher M., Kohen, Amnon
Publicado en Biochemistry (2016)

Towards a comprehensive understanding of the structural dynamics of a bacterial diterpene synthase during catalysis

por Driller, Ronja, Janke, Sophie, Fuchs, Monika, Warner, Evelyn, Mhashal, Anil R., Major, Dan Thomas, Christmann, Mathias, Brück, Thomas, Loll, Bernhard
Publicado en Nat Commun (2018)

Cu(I) Controls Conformational States in Human Atox1 Metallochaperone: An EPR and Multiscale Simulation Study

por Perkal, Ortal, Qasem, Zena, Turgeman, Meital, Schwartz, Renana, Gevorkyan-Airapetov, Lada, Pavlin, Matic, Magistrato, Alessandra, Major, Dan Thomas, Ruthstein, Sharon
Publicado en J Phys Chem B (2020)

A promising drug candidate for the treatment of glaucoma based on a P2Y6-receptor agonist

por Jacob, Tali Fishman, Singh, Vijay, Dixit, Mudit, Ginsburg-Shmuel, Tamar, Fonseca, Begoña, Pintor, Jesus, Youdim, Moussa B. H., Major, Dan T., Weinreb, Orly, Fischer, Bilha
Publicado en Purinergic Signal (2018)

Oscillatory Active-site Motions Correlate with Kinetic Isotope Effects in Formate Dehydrogenase

por Pagano, Philip, Guo, Qi, Ranasinghe, Chethya, Schroeder, Evan, Robben, Kevin, Häse, Florian, Ye, Hepeng, Wickersham, Kyle, Aspuru-Guzik, Alán, Major, Dan T., Gakhar, Lokesh, Kohen, Amnon, Cheatum, Christopher M.
Publicado en ACS Catal (2019)