Alexander D. MacKerell

99.6k citations

473 papers · 57.6k indexed · 25 hit papers · h-index 93

Impact in

Molecular Biology top 0.01%
- Protein Structure and Dynamics
- Lipid Membrane Structure and Behavior
- DNA and Nucleic Acid Chemistry
- RNA and protein synthesis mechanisms
Physical and Theoretical Chemistry top 0.05%

Papers in

Molecular Biology 362
- Protein Structure and Dynamics 165
- DNA and Nucleic Acid Chemistry 89
- RNA and protein synthesis mechanisms 57
- Lipid Membrane Structure and Behavior 29
Computational Theory and Mathematics 73
- Computational Drug Discovery Methods 73

Co-authors: Kenno Vanommeslaeghe Michael Feig Jing Huang Charles L. Brooks Pedro E. M. Lopes Olgun Guvench Nicolas Foloppe Igor Vorobyov
Journals: Journal of Chemical Theory and Computation (57 papers)The Journal of Physical Chemistry B (52 papers)Journal of Computational Chemistry (35 papers)Biophysical Journal (35 papers)Journal of Chemical Information and Modeling (25 papers)
Partner nations: United States Sweden China

In The Last Decade

Alexander D. MacKerell

469 papers receiving 57.1k citations

Hit Papers

15 papers align trajectories log scale

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields 2019 · 491 citations

What are hit papers?

Hit papers significantly outperform the citation benchmark for their cohort. A paper qualifies if any of the following hold:

it has ≥500 total citations;
it reaches ≥1.5× the top-1% citation threshold for papers in the same subfield and year (the threshold is the minimum needed to enter the top 1%, not the average within it);
it reaches the top citation threshold in at least one of its specific research topics.

2019 Chemical Reviews
2016 Chemical Reviews
2016 Methods in molecular biology
2015 Journal of Chemical Theory and Computation
2013 Journal of Computational Chemistry
2012 Journal of Chemical Theory and Computation
2012 Journal of Computational Chemistry
2012 Journal of Chemical Information and Modeling
2012 Journal of Chemical Information and Modeling
2011 Journal of Chemical Theory and Computation
2011 Journal of Chemical Theory and Computation
2010 The Journal of Physical Chemistry B
2009 Journal of Computational Chemistry
2009 Journal of Chemical Theory and Computation
2008 Biophysical Journal
2005 Chemical Physics Letters
2004 Journal of Computational Chemistry
2004 Journal of Computational Chemistry
2003 Journal of the American Chemical Society
2003 The Journal of Chemical Physics
2000 Journal of Computational Chemistry
2000 Biopolymers
2000 The Journal of Physical Chemistry B
2000 Journal of Computational Chemistry
1995 Journal of the American Chemical Society

Peers

Countries citing papers authored by Alexander D. MacKerell

Since Specialization

Citations

This map shows the geographic impact of Alexander D. MacKerell's research. It shows the number of citations coming from papers published by authors working in each country. You can also color the map by specialization and compare the number of citations received by Alexander D. MacKerell with the expected number of citations based on a country's size and research output (numbers larger than one mean the country cites Alexander D. MacKerell more than expected).

Fields of papers citing papers by Alexander D. MacKerell

Since Specialization

Physical SciencesHealth SciencesLife SciencesSocial Sciences

This network shows the impact of papers produced by Alexander D. MacKerell. Nodes represent research fields, and links connect fields that are likely to share authors. Colored nodes show fields that tend to cite the papers produced by Alexander D. MacKerell. The network helps show where Alexander D. MacKerell may publish in the future.

Co-authors

The 25 scholars most cited alongside Alexander D. MacKerell, linked wherever they have co-authored with each other. Click a name or a connecting line to browse the papers they share.

Border = papers with Alexander D. MacKerell Line = papers co-authored together Alexander D. MacKerell links everyone, so they are left out of the graph.

All Works

Sort: Min cites: Since: Top N: Style:

20 of 20 papers shown

#	Work
1	Harnessing computational technologies to facilitate antibody–drug conjugate development Nature Chemical Biology ·Giachetti Isméne, Asuka A. Orr, Alexander D. MacKerell	2025	3
2	Exploring Druggable Binding Sites on the Class A GPCRs Using the Residue Interaction Network and Site Identification by Ligand Competitive Saturation ACS Omega ·K Kanigowski, N. Ben Hadj Slama, Alexander D. MacKerell, Özge Kürkçüoğlu	2024	4
3	Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms The Journal of Physical Chemistry B ·Mingtian Zhao, Wenbo Yu, Alexander D. MacKerell	2024	3
4	Balancing Group 1 Monoatomic Ion–Polar Compound Interactions in the Polarizable Drude Force Field: Application in Protein and Nucleic Acid Systems The Journal of Physical Chemistry B ·Yiling Nan, Prabin Baral, Asuka A. Orr, Jiří Vrtílka, Justin A. Lemkul, Alexander D. MacKerell	2024	2
5	GPU‐specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations Journal of Computational Chemistry ·Mingtian Zhao, Abhishek A. Kognole, Sunhwan Jo, Utkarsh Chaudari Chetan Kumar, Anthony Hazel, Alexander D. MacKerell	2023	5
6	Identification of a novel transport system inBorrelia burgdorferithat links the inner and outer membranes Pathogens and Disease ·SEAN O'CATHASAIGH, Melisha R. Kenedy, David K. Johnson, Alexander D. MacKerell, Darrin R. Akins	2023	2
7	Site Identification by Ligand Competitive Saturation-Biologics Approach for Structure-Based Protein Charge Prediction Molecular Pharmaceutics ·Asuka A. Orr, Utkarsh Chaudari Chetan Kumar, Olgun Guvench, Alexander D. MacKerell	2023	2
8	Computational and Experimental Characterization of rDNA and rRNA G-Quadruplexes The Journal of Physical Chemistry B ·Zhang Xing-liang, Amanda J. Pickard, Sameh Hbaieb Turki, Alexander D. MacKerell, Ulrich Bierbach, Samuel S. Cho	2022	5
9	Preserving the Integrity of Empirical Force Fields Journal of Chemical Information and Modeling ·Asuka A. Orr, Blaise Kevin Rugwizangoga, Junmei Wang, Alexander D. MacKerell	2022	12
10	Site-Selective Chemoenzymatic Modification on the Core Fucose of an Antibody Enhances Its Fcγ Receptor Affinity and ADCC Activity Journal of the American Chemical Society ·Chao Li, Gene Chong, Guanghui Zong, David A. Knorr, Stylianos Bournazos, Asaminew H. Aytenfisu, Craig Paukert, Jeffrey V. Ravetch, Alexander D. MacKerell, Lai‐Xi Wang	2021	20
11	Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel Journal of Chemical Theory and Computation ·Van A. Ngo, Hui Li, Alexander D. MacKerell, Toby W. Allen, Benoı̂t Roux, Sergei Y. Noskov	2021	29
12	Species-Specific Endotoxin Stimulus Determines Toll-Like Receptor 4- and Caspase 11-Mediated Pathway Activation Characteristics mSystems ·Orna Ernst, Mohd M. Khan, Benjamin L. Oyler, Sung Hwan Yoon, Jing Sun, Fang‐Yu Lin, Nathan P. Manes, Alexander D. MacKerell, Iain D. C. Fraser, Robert K. Ernst, David R. Goodlett, Aleksandra Nita‐Lazar	2021	18
13	Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations Journal of Chemical Information and Modeling ·H. J. Li, C. Rozenraad, Alexander D. MacKerell, Sergei Y. Noskov	2020	16
14	Simple Synthesis of a Heterocyclophane Exhibiting Anti‐c‐Met Activity by Acting as a Hatch Blocking Access to the Active Site** Chemistry - A European Journal ·Tatsuya Takimoto, Hideaki Sasaki, Hirohito Tsue, Hiroki Takahashi, Alexander D. MacKerell, Ayumi Nakamura, Marie-Ann Lundberg, M. C. C. M. Pinheiro, Amy A. Winder, Ryosuke O. Tachibana, Kazuhito Hioki, Irene G. Fetisova, Sunhwan Jo	2020	1
15	The Small Molecule IMR-1 Inhibits the Notch Transcriptional Activation Complex to Suppress Tumorigenesis Cancer Research ·Adrian Carrillo, Keerthi Bharat P, Zhiqiang Wang, Xiaoqing Han, Ke Jin, Jeffrey VanWye, Xiaoxia Zhu, Kelly Weaver, Taiji Oashi, Pedro E. M. Lopes, Darren Orton, Leif R. Neitzel, Ethan Lee, Ralf Landgraf, David J. Robbins, Alexander D. MacKerell, Anthony J. Capobianco	2016	59
16	Characterization of Mg ²⁺ Distributions around RNA in Solution ACS Omega ·Justin A. Lemkul, Sirish Kaushik Lakkaraju, Alexander D. MacKerell	2016	31
17	A piRNA-like small RNA interacts with and modulates p-ERM proteins in human somatic cells Nature Communications ·Yuping Mei, Yuyan Wang, Priti Kumari, Amol C. Shetty, David Clark, 黄人杰, Alexander D. MacKerell, Z. Mark, David J. Weber, Austin J. Yang, Martin J. Edelman, Mao Li	2015	85
18	Targeting Protein Tyrosine Phosphatase SHP2 for the Treatment of PTPN11 -Associated Malignancies Molecular Cancer Therapeutics ·Bing Yu, Wei Liu, Wen-Mei Yu, Mignon L. Loh, Shawn Alter, Olgun Guvench, Alexander D. MacKerell, Young-Sub Chung, Cheng‐Kui Qu	2013	40
19	Lesion processing by a repair enzyme is severely curtailed by residues needed to prevent aberrant activity on undamaged DNA Proceedings of the National Academy of Sciences ·Atanu Maiti, 杨晨, Alexander D. MacKerell, Edwin Pozharski, Alexander C. Drohat	2012	50
20	Rational Design of Human DNA Ligase Inhibitors that Target Cellular DNA Replication and Repair Cancer Research ·Xi Chen, Shijun Zhong, Xiao Zhu, Barbara Dziegielewska, Tom Ellenberger, Gerald M. Wilson, Alexander D. MacKerell, Alan E. Tomkinson	2008	131

About Alexander D. MacKerell

Alexander D. MacKerell is a scholar working on Molecular Biology, Computational Theory and Mathematics, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics and Spectroscopy, having authored 473 papers that have together received 57.6k indexed citations. Recurring topics across this work include Protein Structure and Dynamics (165 papers), Spectroscopy and Quantum Chemical Studies (96 papers), DNA and Nucleic Acid Chemistry (89 papers), Computational Drug Discovery Methods (73 papers), RNA and protein synthesis mechanisms (57 papers), Enzyme Structure and Function (52 papers), Advanced Chemical Physics Studies (37 papers) and Lipid Membrane Structure and Behavior (29 papers). The work is most often cited by research in Molecular Biology (38.9k citations), Physical and Theoretical Chemistry (3.2k citations), Computational Theory and Mathematics (5.5k citations), Atomic and Molecular Physics, and Optics (10.7k citations) and Spectroscopy (5.4k citations). Alexander D. MacKerell has collaborated with scholars based in United States, Sweden and China. Frequent co-authors include Kenno Vanommeslaeghe, Michael Feig, Jing Huang, Charles L. Brooks, Pedro E. M. Lopes, Olgun Guvench, Nicolas Foloppe, Igor Vorobyov, Benoı̂t Roux and Richard W. Pastor. Their work appears in journals such as Journal of Chemical Theory and Computation, The Journal of Physical Chemistry B, Journal of Computational Chemistry, Biophysical Journal and Journal of Chemical Information and Modeling.

Rankless uses publication and citation data sourced from OpenAlex, an open and comprehensive bibliographic database. While OpenAlex provides broad and valuable coverage of the global research landscape, it—like all bibliographic datasets—has inherent limitations. These include incomplete records, variations in author disambiguation, differences in journal indexing, and delays in data updates. As a result, some metrics and network relationships displayed in Rankless may not fully capture the entirety of a scholar's output or impact.

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