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Benchmarking In Silico Tools for Cysteine pKa Prediction

Journal of chemical information and modeling, 2023-04, Vol.63 (7), p.2170-2180

2023

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Benchmarking In Silico Tools for Cysteine p K a Prediction

Journal of chemical information and modeling, 2023-04, Vol.63 (7), p.2170-2180

2023

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Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors

Journal of chemical information and modeling, 2023-04, Vol.63 (8), p.2520-2531

2023

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Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Chemical science (Cambridge), 2021-01, Vol.12 (4), p.1513-1527

2021

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Probing Polar Solvation Dynamics in Proteins: A Molecular Dynamics Simulation Analysis

The journal of physical chemistry. B, 2007-02, Vol.111 (6), p.1482-1490

2007

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Design of Thioether Cyclic Peptide Scaffolds with Passive Permeability and Oral Exposure

Journal of medicinal chemistry, 2021-03, Vol.64 (5), p.2622-2633

2021

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Discovery of Truncated Cyclic Peptides Targeting an Induced-Fit Pocket on PCSK9

ChemMedChem, 2024-10, p.e202400208

2024

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Ultrasonic Spectrum Analysis of Granite Damage Evolution Based on Dry-Coupled Ultrasonic Monitoring Technology

Advances in Civil Engineering, 2020, Vol.2020 (2020), p.1-13

2020

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The Mechanism of the Translocation Step in DNA Replication by DNA Polymerase I: A Computer Simulation Analysis

Structure (London), 2010-01, Vol.18 (1), p.83-93

2010

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Experimental Hazardous Rock Block Stability Assessment Based on Vibration Feature Parameters

Advances in Civil Engineering, 2020, Vol.2020 (2020), p.1-11

2020

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Assessment and control of geodynamical risks under the conditions of a rock-bump hazardous complex deposit

E3S Web of Conferences, 2020, Vol.192, p.1011

2020

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Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

Current topics in medicinal chemistry, 2017-01, Vol.17 (23), p.2642

2017

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Data processing method for experimental studies of deformation in a rock sample under uniaxial compression

E3S web of conferences, 2019-01, Vol.129, p.1018

2019

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Benchmarking In Silico Tools for Cysteine pK a Prediction

Journal of chemical information and modeling, 2023-04, Vol.63 (7), p.2170-2180

2023

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Classical mapping approaches for nonadiabatic dynamics: Short time analysis

The Journal of chemical physics, 2001-01, Vol.114 (3), p.1065-1074

2001

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Abstract 10516: Identification of a PCSK9-LDLR Disruptor Macrocycle with in vivo Function

Circulation (New York, N.Y.), 2021-11, Vol.144 (Suppl_1)

2021

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Reference system master equation approaches to condensed phase charge transfer processes. I. General formulation

The Journal of chemical physics, 2001-12, Vol.115 (21), p.9848-9861

2001

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Analytic continuation for quantum nonadiabatic rate constants

The Journal of chemical physics, 2003-01, Vol.118 (2), p.457-460

2003

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Reference system master equation approaches to condensed phase charge transfer processes. II. Numerical tests and applications to the study of photoinduced charge transfer reactions

The Journal of chemical physics, 2001-12, Vol.115 (21), p.9862-9870

2001

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Reduced dynamics in spin-boson models: A method for both slow and fast bath

The Journal of chemical physics, 2000-02, Vol.112 (5), p.2095-2105

2000

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Efficient memory equation algorithm for reduced dynamics in spin-boson models

The Journal of chemical physics, 1999-01, Vol.110 (1), p.138-146

1999

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Critical tests of a new master equation approach to nonadiabatic quantum dissipative systems

Chemical physics, 2004-01, Vol.296 (2), p.129-134

2004

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Calculating approximate quantum mechanical rates without an a priori reaction coordinate

The Journal of chemical physics, 2002-05, Vol.116 (19), p.8376-8383

2002

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Spin–spin model for two-level system/bath problems: A numerical study

The Journal of chemical physics, 1999-12, Vol.111 (22), p.9918-9923

1999

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Benchmarking In Silico Tools for Cysteine pKa Prediction

Benchmarking In Silico Tools for Cysteine p K a Prediction

Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors

Inhibitor binding influences the protonation states of histidines in SARS-CoV-2 main protease

Probing Polar Solvation Dynamics in Proteins: A Molecular Dynamics Simulation Analysis

Identification of a PCSK9-LDLR disruptor peptide with in vivo function

Design of Thioether Cyclic Peptide Scaffolds with Passive Permeability and Oral Exposure

Discovery of Truncated Cyclic Peptides Targeting an Induced-Fit Pocket on PCSK9

Ultrasonic Spectrum Analysis of Granite Damage Evolution Based on Dry-Coupled Ultrasonic Monitoring Technology

The Mechanism of the Translocation Step in DNA Replication by DNA Polymerase I: A Computer Simulation Analysis

Experimental Hazardous Rock Block Stability Assessment Based on Vibration Feature Parameters

Assessment and control of geodynamical risks under the conditions of a rock-bump hazardous complex deposit

Building New Bridges between In Vitro and In Vivo in Early Drug Discovery: Where Molecular Modeling Meets Systems Biology

Data processing method for experimental studies of deformation in a rock sample under uniaxial compression

Benchmarking In Silico Tools for Cysteine pK a Prediction

Classical mapping approaches for nonadiabatic dynamics: Short time analysis

Abstract 10516: Identification of a PCSK9-LDLR Disruptor Macrocycle with in vivo Function

Reference system master equation approaches to condensed phase charge transfer processes. I. General formulation

Analytic continuation for quantum nonadiabatic rate constants

Reference system master equation approaches to condensed phase charge transfer processes. II. Numerical tests and applications to the study of photoinduced charge transfer reactions

Reduced dynamics in spin-boson models: A method for both slow and fast bath

Efficient memory equation algorithm for reduced dynamics in spin-boson models

Critical tests of a new master equation approach to nonadiabatic quantum dissipative systems

Calculating approximate quantum mechanical rates without an a priori reaction coordinate

Spin–spin model for two-level system/bath problems: A numerical study

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