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

por Mhashal, Anil R., Major, Dan Thomas
Publicado 2021

First principles study of electrocatalytic behavior of olivine phosphates with mixed alkali and mixed transition metal atoms

por Chakraborty, Arup, Kunnikuruvan, Sooraj, Zitoun, David, Major, Dan T.
Publicado 2020

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 2017

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 2020

Cooperative Intrinsic Basicity and Hydrogen Bonding Render SmI(2) More Azaphilic than Oxophilic

por Kolin, Gil, Schwartz, Renana, Shuster, Daniel, Major, Dan Thomas, Hoz, Shmaryahu
Publicado 2022

Understanding the competing pathways leading to hydropyrene and isoelisabethatriene

por Zev, Shani, Ringel, Marion, Driller, Ronja, Loll, Bernhard, Brück, Thomas, Major, Dan T
Publicado 2022

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 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 2019

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 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 2020