Karl N. Kirschner - Publications, H-index & Citations

Karl N. Kirschner

nih national heart lung & blood institute (nhlbi)

29H指数

109论文数

4.9K被引数

收录论文 22

发表时间

Fine-tuning property domain weighting factors and the objective function in force-field parameter optimization 微调属性领域权重因子和力场参数优化中的目标函数

JOURNAL OF MOLECULAR GRAPHICS & MODELLING

IF3

2025-06-10

PREAI

Strickstrock, Robin; Hagg, Alexander; Huelsmann, Marco; Kirschner, Karl N.; Reith, Dirk

Open-Source Machine Learning in Computational Chemistry 计算化学中的开源机器学习

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-07-19

OAAI

Hagg, Alexander; Kirschner, Karl N.

Determining Lennard-Jones Parameters Using Multiscale Target Data through Presampling-Enhanced, Surrogate-Assisted Global Optimization

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2023-03-21

PREAI

Muller, Max; Hagg, Alexander; Strickstrock, Robin; Hulsmann, Marco; Asteroth, Alexander; Kirschner, Karl N.; Reith, Dirk

Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2022-07-22

PREAI

Fiedler, Walter; Freisleben, Fabian; Wellbrock, Jasmin; Kirschner, Karl N.

Optimizing Lennard-Jones parameters by coupling single molecule and ensemble target data 通过耦合单分子和集合目标数据优化lennard-jones参数

COMPUTER PHYSICS COMMUNICATIONS

IF3.4

2022-05-01

PREAI

Strickstrock, Robin; Huelsmann, Marco; Reith, Dirk; Kirschner, Karl N.

Interactions of Water and Alkanes: Modifying Additive Force Fields to Account for Polarization Effects

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-04-19

OAAI

Kraemer, Andreas; Pickard, Frank C.; Huang, Jing; Venable, Richard M.; Simmonett, Andrew C.; Reith, Dirk; Kirschner, Karl N.; Pastor, Richard W.; Brooks, Bernard R.

Selective targeting of NAMPT by KPT-9274 in acute myeloid leukemia

BLOOD ADVANCES

IF7.1

2019-01-28

OAAI

Mitchel, Shaneice R.; Larkin, Karilyn; Grieselhuber, Nicole R.; Lai, Tzung-Huei; Cannon, Matthew; Orwick, Shelley; Sharma, Pratibha; Asemelash, Yerdanose; Zhang, Pu; Goettl, Virginia M.; Beaver, Larry; Mims, Alice; Puduvalli, Vinay K.; Blachly, James S.; Lehman, Amy; Harrington, Bonnie; Henderson, Sally; Breitbach, Justin T.; Williams, Katie E.; Dong, Shuai; Baloglu, Erkan; Senapedis, William; Kirschner, Karl; Sampath, Deepa; Lapalombella, Rosa; Byrd, John C.

Small Alcohols Revisited: CCSD(T) Relative Potential Energies for the Minima, First- and Second-Order Saddle Points, and Torsion-Coupled Surfaces

ACS OMEGA

IF4.3

2018-01-16

OAAI

Kirschner, Karl N.; Heiden, Wolfgang; Reith, Dirk

Structure-activity relationships of thiostrepton derivatives: implications for rational drug design

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

IF3.1

2014-10-04

PREAI

Wolf, Antje; Schoof, Sebastian; Baumann, Sascha; Arndt, Hans-Dieter; Kirschner, Karl N.

Wolf2Pack - Portal Based Atomistic Force-Field Development

JOURNAL OF CHEMICAL INFORMATION AND MODELING

IF5.3

2013-03-21

PREAI

Kraemer-Fuhrmann, Ottmar; Neisius, Jens; Gehlen, Niklas; Reith, Dirk; Kirschner, Karl N.

Influence of thiostrepton binding on the ribosomal GTPase associated region characterized by molecular dynamics simulation

BIOORGANIC & MEDICINAL CHEMISTRY

IF3

2012-12-01

PREAI

Wolf, Antje; Baumann, Sascha; Arndt, Hans-Dieter; Kirschner, Karl N.

A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2012-09-06

101

PREAI

Kirschner, Karl N.; Lins, Roberto D.; Maass, Astrid; Soares, Thereza A.

A modern workflow for force-field development - Bridging quantum mechanics and atomistic computational models

COMPUTER PHYSICS COMMUNICATIONS

IF3.4

2011-10-01

PREAI

Reith, Dirk; Kirschner, Karl N.

NMR Structures of Thiostrepton Derivatives for Characterization of the Ribosomal Binding Site

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2011-03-01

PREAI

Jonker, Hendrik R. A.; Baumann, Sascha; Wolf, Antje; Schoof, Sebastian; Hiller, Fabian; Schulte, Kathrin W.; Kirschner, Karl N.; Schwalbe, Harald; Arndt, Hans-Dieter

Ramachandran-Type Plots for Glycosidic Linkages: Examples from Molecular Dynamic Simulations Using the Glycam06 Force Field

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2008-09-10

PREAI

Salisburg, Amanda M.; Deline, Ashley L.; Lexa, Katrina W.; Shields, George C.; Kirschner, Karl N.

[{2,6-(Me2NCH2)2C6H3}Sn]2:: An intramolecularly coordinated diorganodistannyne

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

IF16.9

2008-02-11

PREAI

Jambor, Roman; Kasna, Blanka; Kirschner, Karl N.; Schuermann, Markus; Jurkschat, Klaus

GLYCAM06: A generalizable Biomolecular force field. Carbohydrates GLYCAM06: 可概括的生物分子力场。碳水化合物

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2007-09-11

2.0K

OAAI

Kirschner, Karl N.; Yongye, Austin B.; Tschampel, Sarah M.; Gonzalez-Outeirino, Jorge; Daniels, Charlisa R.; Foley, B. Lachele; Woods, Robert J.

In search of CS2(H2O)n=1-4 clusters

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2007-04-19

PREAI

Kirschner, Karl N.; Hartt, Gregory M.; Evans, Timothy M.; Shields, George C.

Computational design and experimental discovery of an antiestrogenic peptide derived from α-fetoprotein

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

IF15.6

2007-04-19

OAAI

Kirschner, Karl N.; Lexa, Katrina W.; Salisburg, Amanda M.; Alser, Katherine A.; Joseph, Leroy; Andersen, Thomas T.; Bennett, James A.; Jacobson, Herbert I.; Shields, George C.

Solvent interactions determine carbohydrate conformation

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IF9.1

2001-08-28

486

OAAI

Kirschner, KN; Woods, RJ

研究方向