Maxim Totrov

发表

From fold recognition to flexible docking

Ruben Abagyan, Serge Batalov, Timothy Cardozo, 1997, German Conference on Bioinformatics.

Spatial chemical distance based on atomic property fields

Ruben Abagyan, Maxim Totrov, A. V. Grigoryan, 2010, J. Comput. Aided Mol. Des..

ALiBERO: Evolving a Team of Complementary Pocket Conformations Rather than a Single Leader

Ruben Abagyan, Maxim Totrov, Manuel Rueda, 2012, J. Chem. Inf. Model..

Computational studies on protein-ligand docking.

Maxim Totrov, M. Totrov, 1999 .

Interactive JIMD articles using the iSee concept: turning a new page on structural biology data

Ruben Abagyan, Maxim Totrov, Brian D. Marsden, 2011, Journal of Inherited Metabolic Disease.

Hybrid receptor structure/ligand-based docking and activity prediction in ICM: development and evaluation in D3R Grand Challenge 3

Ruben Abagyan, Maxim Totrov, Polo Chun-Hung Lam, 2018, Journal of Computer-Aided Molecular Design.

Efficient parallelization of the energy, surface, and derivative calculations for internal coordinate mechanics

Ruben Abagyan, Maxim Totrov, 1994, J. Comput. Chem..

Disseminating structural genomics data to the public: from a data dump to an animated story.

Ruben Abagyan, Maxim Totrov, Levon Budagyan, 2006, Trends in biochemical sciences.

Docking and scoring with ICM: the benchmarking results and strategies for improvement

Ruben Abagyan, Maxim Totrov, Marco A. C. Neves, 2012, Journal of Computer-Aided Molecular Design.

Discovery of small molecule inhibitors of ubiquitin-like poxvirus proteinase I7L using homology modeling and covalent docking approaches

Ruben Abagyan, Maxim Totrov, Dennis E. Hruby, 2007, J. Comput. Aided Mol. Des..

Screened Charge Electrostatic Model in Protein-Protein Docking Simulations

Ruben Abagyan, Maxim Totrov, Juan Fernández-Recio, 2002, Pacific Symposium on Biocomputing.

Macrocycle modeling in ICM: benchmarking and evaluation in D3R Grand Challenge 4

Ruben Abagyan, Maxim Totrov, Polo C.-H. Lam, 2019, Journal of Computer-Aided Molecular Design.

Improving CAPRI predictions: Optimized desolvation for rigid‐body docking

Maxim Totrov, Juan Fernández-Recio, Ruben Abagyan, 2005, Proteins.

Ligand binding site superposition and comparison based on Atomic Property Fields: identification of distant homologues, convergent evolution and PDB-wide clustering of binding sites

Maxim Totrov, M. Totrov, 2011, BMC Bioinformatics.

ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

Ruben Abagyan, Maxim Totrov, Dmitry Kuznetsov, 1994, J. Comput. Chem..

A new method for ligand docking to flexible receptors by dual alanine scanning and refinement (SCARE)

Ruben Abagyan, Maxim Totrov, Irina Kufareva, 2008, J. Comput. Aided Mol. Des..

FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists

Peter Gedeck, Ruben Abagyan, Maxim Totrov, 2015, J. Chem. Inf. Model..

Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach

Ruben Abagyan, Maxim Totrov, Polo Chun-Hung Lam, 2017, Journal of Computer-Aided Molecular Design.

ICFF: A new method to incorporate implicit flexibility into an internal coordinate force field

Ruben Abagyan, Maxim Totrov, Vsevolod Katritch, 2003, J. Comput. Chem..

PIER: Protein interface recognition for structural proteomics

Ruben Abagyan, Maxim Totrov, Irina Kufareva, 2007, Proteins.

Accurate and efficient generalized born model based on solvent accessibility: Derivation and application for LogP octanol/water prediction and flexible peptide docking

Maxim Totrov, M. Totrov, 2004, J. Comput. Chem..

Comparative study of several algorithms for flexible ligand docking

Ruben Abagyan, Maxim Totrov, Charles L. Brooks, 2003, J. Comput. Aided Mol. Des..

Derivation of sensitive discrimination potential for virtual ligand screening

Ruben Abagyan, Maxim Totrov, R. Abagyan, 1999, RECOMB.

Discovery of diverse thyroid hormone receptor antagonists by high-throughput docking

Ruben Abagyan, Maxim Totrov, Matthieu Schapira, 2003, Proceedings of the National Academy of Sciences of the United States of America.

Development of a new physics‐based internal coordinate mechanics force field and its application to protein loop modeling

Maxim Totrov, R. Abagyan, M. Totrov, 2011, Proteins.

Structural model of nicotinic acetylcholine receptor isotypes bound to acetylcholine and nicotine

Ruben Abagyan, Maxim Totrov, Matthieu Schapira, 2002, BMC Structural Biology.

Conserved structural elements in the V3 crown of HIV-1 gp120

Timothy Cardozo, Maxim Totrov, Susan Zolla-Pazner, 2010, Nature Structural &Molecular Biology.

Four-dimensional docking: a fast and accurate account of discrete receptor flexibility in ligand docking.

Ruben Abagyan, Maxim Totrov, Irina Kufareva, 2009, Journal of medicinal chemistry.

Atomic Property Fields: Generalized 3D Pharmacophoric Potential for Automated Ligand Superposition, Pharmacophore Elucidation and 3D QSAR

Maxim Totrov, M. Totrov, 2007, Chemical biology & drug design.

Ab InitioFolding of Peptides by the Optimal-Bias Monte Carlo Minimization Procedure

Ruben Abagyan, Maxim Totrov, R. Abagyan, 1999 .

Prediction of the binding energy for small molecules, peptides and proteins

Ruben Abagyan, Maxim Totrov, Matthieu Schapira, 1999, Journal of molecular recognition : JMR.

Loop simulations.

Maxim Totrov, 2012, Methods in molecular biology.

Nuclear hormone receptor targeted virtual screening.

Ruben Abagyan, Maxim Totrov, Matthieu Schapira, 2003, Journal of medicinal chemistry.

Protein-RNA Docking Using ICM.

Ruben Abagyan, Maxim Totrov, R. Abagyan, 2018, Journal of chemical theory and computation.

Structural genomics for drug design against the pathogen Coxiella burnetii

Maxim Totrov, Zhong-Ke Yao, M. Totrov, 2015, Proteins.

Detailed ab initio prediction of lysozyme–antibody complex with 1.6 Å accuracy

Ruben Abagyan, Maxim Totrov, R. Abagyan, 1994, Nature Structural Biology.