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Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides

Journal of medicinal chemistry, 2021-09, Vol.64 (17), p.12761-12773

2021

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Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

Journal of chemical theory and computation, 2014-04, Vol.10 (4), p.1406-1419

2014

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Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ‑Variations, λ‑Extrapolations, and Biasing

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1630-1645

2020

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n‐Butanol: An Ecologically and Economically Viable Extraction Solvent for Isolating Polar Products from Aqueous Solutions

European journal of organic chemistry, 2021-12, Vol.2021 (46), p.6224-6228

2021

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1‑Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects

The journal of physical chemistry. B, 2018-07, Vol.122 (27), p.6975-6988

2018

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Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

Journal of chemical theory and computation, 2016-02, Vol.12 (2), p.499-511

2016

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An Alternative to Conventional λ‑Intermediate States in Alchemical Free Energy Calculations: λ‑Enveloping Distribution Sampling

Journal of chemical information and modeling, 2020-11, Vol.60 (11), p.5407-5423

2020

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Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials

Journal of chemical theory and computation, 2016-04, Vol.12 (4), p.1466-1480

2016

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Efficient Alchemical Intermediate States in Free Energy Calculations Using λ‑Enveloping Distribution Sampling

Journal of chemical theory and computation, 2021-09, Vol.17 (9), p.5805-5815

2021

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Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Journal of chemical theory and computation, 2016-01, Vol.12 (1), p.332-344

2016

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Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations

Journal of chemical information and modeling, 2021-02, Vol.61 (2), p.560-564

2021

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On the Structure, Stability, and Cell Uptake of Nanostructured Lipid Carriers for Drug Delivery

Molecular pharmaceutics, 2024-07, Vol.21 (7), p.3674-3683

2024

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Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity

Nature communications, 2022-12, Vol.13 (1), p.7850-7850, Article 7850

2022

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Absolute Hydration Free Energies of Blocked Amino Acids: Implications for Protein Solvation and Stability

Biophysical journal, 2013-01, Vol.104 (2), p.453-462

2013

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Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough

The journal of physical chemistry. B, 2009-07, Vol.113 (26), p.8967-8974

2009

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Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

The Journal of biological chemistry, 2022-01, Vol.298 (1), p.101522-101522, Article 101522

2022

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A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Molecules (Basel, Switzerland), 2018-10, Vol.23 (10), p.2695

2018

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Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2015-03, Vol.119 (9), p.1511-1523

2015

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Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying

Pharmaceutics, 2023-10, Vol.15 (10), p.2504

2023

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An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Journal of chemical theory and computation, 2017-02, Vol.13 (2), p.679-695

2017

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Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Journal of computer-aided molecular design, 2014-03, Vol.28 (3), p.245-257

2014

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Botanik: Fruchtbäume

Roderich König, Gerhard Winkler / Roderich König, Gerhard Winkler

2013

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Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods

Journal of chemical theory and computation, 2012-10, Vol.8 (10), p.3650-3662

2012

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Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

Journal of chemical theory and computation, 2014-10, Vol.10 (10), p.4198-4207

2014

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Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations

Journal of computer-aided molecular design, 2012-05, Vol.26 (5), p.543-550

2012

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Effect of Flexibility, Lipophilicity, and the Location of Polar Residues on the Passive Membrane Permeability of a Series of Cyclic Decapeptides

Multiscale Free Energy Simulations: An Efficient Method for Connecting Classical MD Simulations to QM or QM/MM Free Energies Using Non-Boltzmann Bennett Reweighting Schemes

Overcoming Orthogonal Barriers in Alchemical Free Energy Calculations: On the Relative Merits of λ‑Variations, λ‑Extrapolations, and Biasing

n‐Butanol: An Ecologically and Economically Viable Extraction Solvent for Isolating Polar Products from Aqueous Solutions

1‑Butanol as a Solvent for Efficient Extraction of Polar Compounds from Aqueous Medium: Theoretical and Practical Aspects

Calculations of Solvation Free Energy through Energy Reweighting from Molecular Mechanics to Quantum Mechanics

An Alternative to Conventional λ‑Intermediate States in Alchemical Free Energy Calculations: λ‑Enveloping Distribution Sampling

Comparison of Methods To Reweight from Classical Molecular Simulations to QM/MM Potentials

Efficient Alchemical Intermediate States in Free Energy Calculations Using λ‑Enveloping Distribution Sampling

Computation of Hydration Free Energies Using the Multiple Environment Single System Quantum Mechanical/Molecular Mechanical Method

Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations

On the Structure, Stability, and Cell Uptake of Nanostructured Lipid Carriers for Drug Delivery

Sourcing thermotolerant poly(ethylene terephthalate) hydrolase scaffolds from natural diversity

Absolute Hydration Free Energies of Blocked Amino Acids: Implications for Protein Solvation and Stability

Hydration Free Energies of Amino Acids: Why Side Chain Analog Data Are Not Enough

Mechanistic details of the actinobacterial lyase-catalyzed degradation reaction of 2-hydroxyisobutyryl-CoA

A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes

Multiple Environment Single System Quantum Mechanical/Molecular Mechanical (MESS-QM/MM) Calculations. 1. Estimation of Polarization Energies

Investigation of the Impact of Saccharides on the Relative Activity of Trypsin and Catalase after Droplet and Spray Drying

An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches

Predicting hydration free energies with a hybrid QM/MM approach: an evaluation of implicit and explicit solvation models in SAMPL4

Botanik: Fruchtbäume

Enhanced Sampling in Free Energy Calculations: Combining SGLD with the Bennett’s Acceptance Ratio and Enveloping Distribution Sampling Methods

Computing the Free Energy along a Reaction Coordinate Using Rigid Body Dynamics

Predicting binding affinities of host-guest systems in the SAMPL3 blind challenge: the performance of relative free energy calculations

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