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Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

ACS omega, 2018-09, Vol.3 (9), p.11742-11757

2018

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Conformation Gating as a Mechanism for Enzyme Specificity

Proceedings of the National Academy of Sciences - PNAS, 1998-08, Vol.95 (16), p.9280-9283

1998

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Molecular Dynamics of Acetylcholinesterase Dimer Complexed with Tacrine

Journal of the American Chemical Society, 1997-10, Vol.119 (40), p.9513-9522

1997

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Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State

Journal of chemical information and modeling, 2020-07, Vol.60 (7), p.3518-3533

2020

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On the Mechanism of Acetylcholinesterase Action: The Electrostatically Induced Acceleration of the Catalytic Acylation Step

Journal of the American Chemical Society, 1997-09, Vol.119 (35), p.8159-8165

1997

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Electrostatic steering of substrate to acetylcholinesterase: Analysis of field fluctuations

BIOPOLYM, 2000-03, Vol.53 (3), p.265-271

2000

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The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization

The journal of physical chemistry. B, 2009-04, Vol.113 (14), p.4521-4532

2009

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Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes

Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.577-582

2012

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Acetylcholinesterase: Role of the enzyme's charge distribution in steering charged ligands toward the active site

Biopolymers, 1996-07, Vol.39 (1), p.85-94

1996

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Simulation of charge-mutant acetylcholinesterases

Biochemistry (Easton), 1995-04, Vol.34 (13), p.4211-4219

1995

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Signal-shape analysis of a thermally cycled tin-oxide gas sensor

Sensors and actuators. B, Chemical, 1991, Vol.3 (1), p.63-68

1991

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SAMPL2 and continuum modeling

Journal of computer-aided molecular design, 2010-04, Vol.24 (4), p.293-306

2010

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Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

Journal of computer-aided molecular design, 2014-03, Vol.28 (3), p.289-298

2014

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The Amount of Precipitation Shortage on Productivity of Crops Grown in Simplified Systems of Tillage

Roczniki gleboznawcze, 2012-06, Vol.63 (2), p.49-54

2012

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The proton affinity of SiNH and its formation from SiNH2+ in the gas phase

Chemical physics letters, 1988-01, Vol.143 (4), p.385-389

1988

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The structure of C60Mu and other fullerenyl radicals

Chemical physics letters, 1992-08, Vol.196 (3-4), p.317-320

1992

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The structure of C 60Mu and other fullerenyl radicals

Chemical physics letters, 1992-08, Vol.196 (3), p.317-320

1992

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Theoretical study of the thermochemical stabilities of the isomers of hydroxylsilylene [H2,Si,O].bul.+ in the gas phase

Journal of physical chemistry (1952), 1992-06, Vol.96 (13), p.5355-5358

1992

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Experimental studies of the kinetics of association reactions between neutral molecules and carbene cations

Journal of physical chemistry (1952), 1987-05, Vol.91 (10), p.2569-2572

1987

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Formation of adduct ions of Si+(2P) with benzene and naphthalene and their reactions in the gas phase: graphitic surface chemistry in the gas phase

Journal of the American Chemical Society, 1991-08, Vol.113 (17), p.6396-6401

1991

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Kinetic model of thermally cycled tin oxide gas sensor

Sensors and actuators. B, Chemical, 1991-02, Vol.3 (2), p.123-127

1991

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The reaction between Si+ and H2O. Interstellar implications

Monthly notices of the Royal Astronomical Society, 1990-08, Vol.242 (4), p.674-677

1990

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A synthesis of interstellar C4S

Monthly notices of the Royal Astronomical Society, 1988-11, Vol.235 (2), p.493-496

1988

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Detection of an α-Muonium-substituted methyl radical

Hyperfine interactions, 1994-12, Vol.87 (1), p.847-851

1994

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Level crossing resonance due to chlorine nuclei in a free radical

Hyperfine interactions, 1994-12, Vol.87 (1), p.853-858

1994

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Conformational Sampling of Macrocyclic Drugs in Different Environments: Can We Find the Relevant Conformations?

Conformation Gating as a Mechanism for Enzyme Specificity

Molecular Dynamics of Acetylcholinesterase Dimer Complexed with Tacrine

Decisions with Confidence: Application to the Conformation Sampling of Molecules in the Solid State

On the Mechanism of Acetylcholinesterase Action: The Electrostatically Induced Acceleration of the Catalytic Acylation Step

Electrostatic steering of substrate to acetylcholinesterase: Analysis of field fluctuations

The SAMP1 Solvation Challenge: Further Lessons Regarding the Pitfalls of Parametrization

Force-field and quantum-mechanical binding study of selected SAMPL3 host-guest complexes

Acetylcholinesterase: Role of the enzyme's charge distribution in steering charged ligands toward the active site

Simulation of charge-mutant acetylcholinesterases

Signal-shape analysis of a thermally cycled tin-oxide gas sensor

SAMPL2 and continuum modeling

Efficient calculation of SAMPL4 hydration free energies using OMEGA, SZYBKI, QUACPAC, and Zap TK

The Amount of Precipitation Shortage on Productivity of Crops Grown in Simplified Systems of Tillage

The proton affinity of SiNH and its formation from SiNH2+ in the gas phase

The structure of C60Mu and other fullerenyl radicals

The structure of C 60Mu and other fullerenyl radicals

Theoretical study of the thermochemical stabilities of the isomers of hydroxylsilylene [H2,Si,O].bul.+ in the gas phase

Experimental studies of the kinetics of association reactions between neutral molecules and carbene cations

Formation of adduct ions of Si+(2P) with benzene and naphthalene and their reactions in the gas phase: graphitic surface chemistry in the gas phase

Kinetic model of thermally cycled tin oxide gas sensor

The reaction between Si+ and H2O. Interstellar implications

A synthesis of interstellar C4S

Detection of an α-Muonium-substituted methyl radical

Level crossing resonance due to chlorine nuclei in a free radical

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