PubRank

Marcus Elstner

Author PubWeight™ 70.62‹?›

Top papers

Rank Title Journal Year PubWeight™‹?›
1 The retinal conformation and its environment in rhodopsin in light of a new 2.2 A crystal structure. J Mol Biol 2004 7.38
2 Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution. Proteins 2003 2.81
3 Conversion of channelrhodopsin into a light-gated chloride channel. Science 2014 2.56
4 Microbial and animal rhodopsins: structures, functions, and molecular mechanisms. Chem Rev 2013 1.93
5 Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. J Phys Chem B 2006 1.83
6 Extension of the self-consistent-charge density-functional tight-binding method: third-order expansion of the density functional theory total energy and introduction of a modified effective coulomb interaction. J Phys Chem A 2007 1.44
7 Color tuning in rhodopsins: the mechanism for the spectral shift between bacteriorhodopsin and sensory rhodopsin II. J Am Chem Soc 2006 1.43
8 DFTB3: Extension of the self-consistent-charge density-functional tight-binding method (SCC-DFTB). J Chem Theory Comput 2012 1.40
9 Implementation of the SCC-DFTB method for hybrid QM/MM simulations within the amber molecular dynamics package. J Phys Chem A 2007 1.27
10 Mechanism of primary proton transfer in bacteriorhodopsin. Structure 2004 1.17
11 Intercalators. 1. Nature of stacking interactions between intercalators (ethidium, daunomycin, ellipticine, and 4',6-diaminide-2-phenylindole) and DNA base pairs. Ab initio quantum chemical, density functional theory, and empirical potential study. J Am Chem Soc 2002 1.11
12 "Proton holes" in long-range proton transfer reactions in solution and enzymes: A theoretical analysis. J Am Chem Soc 2006 1.09
13 Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state. J Phys Chem A 2007 1.09
14 Benchmark calculations of proton affinities and gas-phase basicities of molecules important in the study of biological phosphoryl transfer. Phys Chem Chem Phys 2005 1.04
15 Description of phosphate hydrolysis reactions with the Self-Consistent-Charge Density-Functional-Tight-Binding (SCC-DFTB) theory. 1. Parameterization. J Chem Theory Comput 2008 1.03
16 Key role of electrostatic interactions in bacteriorhodopsin proton transfer. J Am Chem Soc 2004 1.00
17 Validation of the density-functional based tight-binding approximation method for the calculation of reaction energies and other data. J Chem Phys 2005 0.98
18 Amino acids with an intermolecular proton bond as proton storage site in bacteriorhodopsin. Proc Natl Acad Sci U S A 2008 0.98
19 11-cis-retinal protonated Schiff base: influence of the protein environment on the geometry of the rhodopsin chromophore. Biochemistry 2002 0.94
20 Automatized parametrization of SCC-DFTB repulsive potentials: application to hydrocarbons. J Phys Chem A 2009 0.93
21 Nonadiabatic QM/MM simulations of fast charge transfer in Escherichia coli DNA photolyase. J Phys Chem B 2011 0.92
22 What governs the charge transfer in DNA? The role of DNA conformation and environment. J Phys Chem B 2008 0.91
23 Application of the SCC-DFTB method to neutral and protonated water clusters and bulk water. J Phys Chem B 2011 0.90
24 Towards an understanding of channelrhodopsin function: simulations lead to novel insights of the channel mechanism. J Mol Biol 2013 0.90
25 Density functional tight binding: values of semi-empirical methods in an ab initio era. Phys Chem Chem Phys 2014 0.89
26 Effect of polarization on the opsin shift in rhodopsins. 1. A combined QM/QM/MM model for bacteriorhodopsin and pharaonis sensory rhodopsin II. J Phys Chem B 2008 0.89
27 Solvent fluctuations drive the hole transfer in DNA: a mixed quantum-classical study. J Phys Chem B 2009 0.89
28 Parameterization of the DFTB3 method for Br, Ca, Cl, F, I, K, and Na in organic and biological systems. J Chem Theory Comput 2015 0.88
29 Structural model of channelrhodopsin. J Biol Chem 2012 0.88
30 Effect of polarization on the opsin shift in rhodopsins. 2. Empirical polarization models for proteins. J Phys Chem B 2008 0.88
31 Solvent reorganization energy of hole transfer in DNA. J Phys Chem B 2009 0.86
32 Peptide-lipid interactions of the stress-response peptide TisB that induces bacterial persistence. Biophys J 2012 0.86
33 Efficient calculation of charge-transfer matrix elements for hole transfer in DNA. J Phys Chem B 2008 0.86
34 Proton storage site in bacteriorhodopsin: new insights from quantum mechanics/molecular mechanics simulations of microscopic pK(a) and infrared spectra. J Am Chem Soc 2011 0.85
35 Long-distance proton transfer with a break in the bacteriorhodopsin active site. J Am Chem Soc 2009 0.84
36 Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications. Chem Rev 2016 0.84
37 Charge transfer in model peptides: obtaining Marcus parameters from molecular simulation. J Phys Chem B 2012 0.84
38 A modified QM/MM Hamiltonian with the Self-Consistent-Charge Density-Functional-Tight-Binding Theory for highly charged QM regions. J Chem Theory Comput 2012 0.83
39 Extended polarization in third-order SCC-DFTB from chemical-potential equalization. J Phys Chem A 2012 0.83
40 Combined density functional theory and Landauer approach for hole transfer in DNA along classical molecular dynamics trajectories. J Chem Phys 2009 0.83
41 Computational study of synthetic agonist ligands of ionotropic glutamate receptors. PLoS One 2013 0.82
42 Graphene on Au(111): a highly conductive material with excellent adsorption properties for high-resolution bio/nanodetection and identification. Chemphyschem 2010 0.82
43 Structural stability versus conformational sampling in biomolecular systems: why is the charge transfer efficiency in G4-DNA better than in double-stranded DNA? J Chem Phys 2010 0.82
44 Suppression of the back proton-transfer from Asp85 to the retinal Schiff base in bacteriorhodopsin: a theoretical analysis of structural elements. J Struct Biol 2006 0.81
45 Application of the computationally efficient self-consistent-charge density-functional tight-binding method to magnesium-containing molecules. J Phys Chem A 2007 0.81
46 Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA. Phys Chem Chem Phys 2013 0.81
47 Solvent driving force ensures fast formation of a persistent and well-separated radical pair in plant cryptochrome. J Am Chem Soc 2015 0.81
48 Toward a reversible isolation of a C20 fullerene inside a tetraureacalix[4]arene dimer. A theoretical study. J Phys Chem A 2006 0.80
49 Parametrization of DFTB3/3OB for magnesium and zinc for chemical and biological applications. J Phys Chem B 2014 0.80
50 Computational photochemistry of retinal proteins. J Comput Aided Mol Des 2006 0.80
51 Molecular simulation of water and hydration effects in different environments: challenges and developments for DFTB based models. J Phys Chem B 2014 0.80
52 Coarse-grained time-dependent density functional simulation of charge transfer in complex systems: application to hole transfer in DNA. J Phys Chem B 2010 0.80
53 Charge transport in desolvated DNA. J Chem Phys 2013 0.79
54 The protonation state of Glu181 in rhodopsin revisited: interpretation of experimental data on the basis of QM/MM calculations. J Phys Chem B 2010 0.79
55 Role of Arg82 in the early steps of the bacteriorhodopsin proton-pumping cycle. J Phys Chem B 2011 0.79
56 Binding of hydroxyquinoline probes to human serum albumin: combining molecular modeling and Förster's resonance energy transfer spectroscopy to understand flexible ligand binding. J Phys Chem B 2013 0.79
57 QM/MM simulations of vibrational spectra of bacteriorhodopsin and channelrhodopsin-2. Phys Chem Chem Phys 2013 0.78
58 A hybrid approach to simulation of electron transfer in complex molecular systems. J R Soc Interface 2013 0.78
59 Charge carrier mobilities in organic semiconductors: crystal engineering and the importance of molecular contacts. Phys Chem Chem Phys 2015 0.78
60 Anomalous conductance response of DNA wires under stretching. Nano Lett 2008 0.78
61 Charge transfer in E. coli DNA photolyase: understanding polarization and stabilization effects via QM/MM simulations. J Phys Chem B 2013 0.77
62 Relativistic parametrization of the self-consistent-charge density-functional tight-binding method. 1. Atomic wave functions and energies. J Phys Chem A 2007 0.77
63 Improved electronic properties from third-order SCC-DFTB with cost efficient post-SCF extensions. J Phys Chem A 2012 0.77
64 QM and QM/MM simulations of proteins. Methods Mol Biol 2013 0.76
65 Excitation energies of a water-bridged twisted retinal structure in the bacteriorhodopsin proton pump: a theoretical investigation. Phys Chem Chem Phys 2013 0.76
66 Color tuning in binding pocket models of the chlamydomonas-type channelrhodopsins. J Phys Chem B 2011 0.76
67 Building a model of the blue cone pigment based on the wild type rhodopsin structure with QM/MM methods. J Phys Chem B 2012 0.75
68 Time-dependent view of sequential transport through molecules with rapidly fluctuating bridges. Phys Rev Lett 2012 0.75
69 Molecular origin of differences in hole and electron mobility in amorphous Alq3--a multiscale simulation study. Phys Chem Chem Phys 2012 0.75
70 Parametrization and Benchmark of the Long-range Corrected DFTB2 for Organic Molecules. J Chem Theory Comput 2017 0.75
71 Effect of nitrogen adsorption on the mid-infrared spectrum of water clusters. J Phys Chem A 2011 0.75
72 The effect of the environment on the methyl transfer reaction mechanism between trimethylsulfonium and phenolate. Phys Chem Chem Phys 2016 0.75
73 Fragment orbital based description of charge transfer in peptides including backbone orbitals. J Phys Chem B 2014 0.75
74 Mechanism by which untwisting of retinal leads to productive bacteriorhodopsin photocycle states. J Phys Chem B 2014 0.75
75 Rotamer decomposition and protein dynamics: efficiently analyzing dihedral populations from molecular dynamics. J Comput Chem 2012 0.75
76 On the structure and stretching of microhydrated DNA. J Phys Chem A 2011 0.75
77 Electronic couplings for molecular charge transfer: benchmarking CDFT, FODFT and FODFTB against high-level ab initio calculations. II. Phys Chem Chem Phys 2015 0.75
78 Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. J Chem Phys 2008 0.75
79 Microsecond Simulation of Electron Transfer in DNA: Bottom-Up Parametrization of an Efficient Electron Transfer Model Based on Atomistic Details. J Phys Chem B 2017 0.75