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Science Advances|February 7, 2024
Three-step docking by WIPI2, ATG16L1, and ATG3 delivers LC3 to the phagophoreShanlin Rao, Marvin Skulsuppaisarn, Lisa M Strong, et al.Journal of Computational Chemistry|May 4, 2016
Methodological aspects of QM/MM calculations: A case study on matrix metalloproteinase-2Tatiana Vasilevskaya, Maria G Khrenova, Alexander V Nemukhin, et al.Inorganic Chemistry|October 28, 2003
Density functional calculations on the binding of dinitrogen to the FeFe cofactor in Fe-only nitrogenase: FeFeco(mu 6-N2) as intermediate in nitrogen fixationZexing Cao, Zhaohui Zhou, Huilin Wan, et al.Chemmedchem|October 27, 2006
The importance of the active site histidine for the activity of epoxide- or aziridine-based inhibitors of cysteine proteasesMilena Mladenovic, Tanja Schirmeister, Stefan Thiel, et al.Journal of Chemical Theory and Computation|June 9, 2018
Toward Accurate QM/MM Reaction Barriers with Large QM Regions Using Domain Based Pair Natural Orbital Coupled Cluster TheoryGiovanni Bistoni, Iakov Polyak, Manuel Sparta, et al.The Journal of Physical Chemistry. B|July 21, 2006
Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 1. ImplementationJana Khandogin, Brent A Gregersen, Walter Thiel, et al.The Journal of Physical Chemistry. B|July 21, 2006
Smooth solvation method for d-orbital semiempirical calculations of biological reactions. 2. Application to transphosphorylation thio effects in solutionBrent A Gregersen, Jana Khandogin, Walter Thiel, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 17, 2011
Enantioselective and diastereoselective Tsuji-Trost allylic alkylation of lactones: an experimental and computational studyPanos Meletis, Mahendra Patil, Walter Thiel, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|January 30, 2015
Mechanism for the nonadiabatic photooxidation of benzene to phenol: orientation-dependent proton-coupled electron transferXue-Ping Chang, Ganglong Cui, Wei-Hai Fang, et al.Molecular Cell|July 11, 2017
Activation of the Unfolded Protein Response by Lipid Bilayer StressKristina Halbleib, Kristina Pesek, Roberto Covino, et al.Pageof 59