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Semi-Automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

Yalun Yu, Andreas Kramer, Andrew Simmonett, Rick Venable, Alex MacKerell, Jeffery Klauda, Richard W. Pastor, Bernard Brooks

Version 1 posted 30 December 2020

612

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Biological and Medicinal Chemistry

Working Paper

Strategic Fluorination to Achieve a Potent, Selective, Metabolically-Stable, and Orally-Bioavailable Inhibitor of CSNK2.

Han Wee Ong, Xuan Yang, Jeffery Smith, Sharon Taft-Benz, Stefanie Howell, Rebekah Dickmander, Tammy Havener, Marcia Sanders, Jason Brown, Rafael Couñago, Edcon Chang, Andreas Krämer, Nathaniel Moorman, Mark Heise, Alison Axtman, David Drewry, Timothy Willson

Version 1 posted 22 July 2024

125

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Biological and Medicinal Chemistry

Working Paper

Discovery of a Potent and Selective Naphthyridine-based Chemical Probe for Casein Kinase 2

Zachary W. Davis-Gilbert, Andreas Krämer, James E. Dunford, Stefanie Howell, Filiz Senbabaoglu, Carrow I. Wells, Tammy M. Havener, Jeffery L. Smith, Mohammad A. Hossain, Udo Oppermann, David H. Drewry, Alison D. Axtman

Version 1 posted 21 December 2022

191

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Polymer Science

Working Paper

Non-Amphiphilic Antimicrobial Polymers

Alain M. Bapolisi, Anne-Catherine Lehnen, Martin Wolff, Jana Kramer, Sergio Kogikoski Jr., René Steinbrecher, Nicole Michler, Andreas Kiesow, Ilko Bald, Martina Obry, Sebastian Kersting, Till Stensitzki, Henrike Müller-Werkmeister, Meike N. Leiske, Salvatore Chiantia, Matthias Hartlieb

Version 1 posted 06 March 2025

107

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Physical Chemistry

Working Paper

CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for PE, PG, and Ether Lipids

Yalun Yu, Andreas Kramer, Rick Venable, Bernard Brooks, Jeffery Klauda, Richard W. Pastor

Version 1 posted 30 December 2020

487

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Biological and Medicinal Chemistry

Working Paper

Discovery of Potent Plasmodium falciparum Protein Kinase 6 (PfPK6) Inhibitors with a Type II Inhibitor Pharmacophore

Han Wee Ong, Anna Truong, Frank Kwarcinski, Chandi de Silva, Krisha Avalani, Tammy Havener, Michael Chirgwin, Kareem Galal, Caleb Willis, Andreas Krämer, Shubin Liu, Stefan Knapp, Emily Derbyshire, Reena Zutshi, David Drewry

Version 1 posted 16 June 2022

485

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Biological and Medicinal Chemistry

Working Paper

Nucleobase catalysts for the enzymatic activation of 8-oxoguanine DNA glycosylase 1

Emily C. Hank, Nicholas D'Arcy-Evans, Emma Rose Scaletti, Carlos Benítez-Buelga, Olov Wallner, Florian Ortis, Kaixin Zhou, Liuzhen Meng, Patricia Calvo, Ingrid Almlöf, Elisée Wiita, Sara Kosenina, Andreas Krämer, Maeve Long, Ann-Sofie Jemth, Holly Dawson, Josephine Stewart, Adam Dickey, Mikhael E. Astorga, Marek Varga, Evert J Homan, Martin Scobie, Stefan Knapp, Miguel de Vega, Leandro Sastre, Pål Stenmark, Thomas Helleday, Maurice Michel

Version 4 posted 02 January 2025

752

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1

Citations

Biological and Medicinal Chemistry

Working Paper

From LUVs to GUVs - how to cover micrometer-sized pores with membranes

Kristina Kramer, Merve Sari, Kathrin Schulze, Hendrik Flegel, Miriam Stehr, Ingo Mey, Andreas Janshoff, Claudia Steinem

Version 1 posted 25 August 2022

265

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Theoretical and Computational Chemistry

Working Paper

TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications

Michael Backenköhler, Paula Linh Kramer, Joschka Groß, Gerrit Großmann, Roman Joeres, Azat Tagirdzhanov, Dominique Sydow, Hamza Ibrahim, Floriane Odje, Verena Wolf, Andrea Volkamer

Version 1 posted 29 May 2023

870

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2

Citations

Biological and Medicinal Chemistry

Working Paper

More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5-a]pyrimidine Host CSNK2 Inhibitors for Combatting β-Coronavirus Replication

Han Wee Ong, Xuan Yang, Jeffery Smith, Rebekah Dickmander, Jason Brown, Tammy Havener, Sharon Taft-Benz, Stefanie Howell, Marcia Sanders, Jacob Capener, Rafael Couñago, Edcon Chang, Andreas Krämer, Nathaniel Moorman, Mark Heise, Alison Axtman, David Drewry, Timothy Willson

Version 1 posted 24 April 2024

273

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Refine Search

11 results in Andreas Krämer in Authors: Andreas Krämer

Semi-Automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion

Strategic Fluorination to Achieve a Potent, Selective, Metabolically-Stable, and Orally-Bioavailable Inhibitor of CSNK2.

Discovery of a Potent and Selective Naphthyridine-based Chemical Probe for Casein Kinase 2

Non-Amphiphilic Antimicrobial Polymers

CHARMM36 Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for PE, PG, and Ether Lipids

Discovery of Potent Plasmodium falciparum Protein Kinase 6 (PfPK6) Inhibitors with a Type II Inhibitor Pharmacophore

Nucleobase catalysts for the enzymatic activation of 8-oxoguanine DNA glycosylase 1

From LUVs to GUVs - how to cover micrometer-sized pores with membranes

TeachOpenCADD goes Deep Learning: Open-source Teaching Platform Exploring Molecular DL Applications

More than an Amide Bioisostere: Discovery of 1,2,4-Triazole-containing Pyrazolo[1,5-a]pyrimidine Host CSNK2 Inhibitors for Combatting β-Coronavirus Replication

11 results in Authors: Andreas Krämer