Alexander D MacKerell (Alexander MacKerell)

Scopus Author ID ORCID

Publication Activity (10 Years)

Years Active: 2016-2024
Publications (10 Years): 93

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. B

Journal of chemical information and modeling

Journal of computational chemistry

University of Maryland School of Pharmacy

Rutgers University New Brunswick (PHD)

This page only lists publications with an associated author ORCID identifier.

Affiliation History

University of Maryland School of Pharmacy Aug 01 1992

United States

Grollman Glick Professor :: Pharmaceutical Sciences

Education History

Rutgers University New Brunswick Sep 01 1981 - Aug 15 1985

United States

PHD :: Biochemistry

Publications

Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B 128 (21) (2024)
Yiling Nan, Alexander D MacKerell
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field. Journal of chemical theory and computation 20 (8) (2024)
Anmol Kumar, Alexander D MacKerell
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation. The journal of physical chemistry. B 128 (18) (2024)
Anmol Kumar, Alexander D MacKerell
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation. The journal of physical chemistry. B (2024)
Anmol Kumar, Alexander D MacKerell
FFParam-v2.0: A Comprehensive Tool for CHARMM Additive and Drude Polarizable Force-Field Parameter Optimization and Validation. The journal of physical chemistry. B 128 (18) (2024)
Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B 128 (21) (2024)
Yiling Nan, Alexander D MacKerell
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field. Journal of chemical theory and computation 20 (8) (2024)
Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B 128 (21) (2024)
Yiling Nan, Alexander D MacKerell
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field. Journal of chemical theory and computation (2024)
Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B 128 (21) (2024)
Mingtian Zhao, Wenbo Yu, Alexander D MacKerell
Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms. The journal of physical chemistry. B 128 (30) (2024)
Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B (2024)
Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B 128 (21) (2024)
Yiling Nan, Alexander D MacKerell
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field. Journal of chemical theory and computation 20 (8) (2024)
Mingtian Zhao, Wenbo Yu, Alexander D MacKerell
Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms. The journal of physical chemistry. B 128 (30) (2024)
Mingtian Zhao, Wenbo Yu, Alexander D MacKerell
Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms. The journal of physical chemistry. B 128 (30) (2024)
Mingtian Zhao, Wenbo Yu, Alexander D MacKerell
Enhancing SILCS-MC via GPU Acceleration and Ligand Conformational Optimization with Genetic and Parallel Tempering Algorithms. The journal of physical chemistry. B (2024)
Wonmuk Hwang, Steven L Austin, Arnaud Blondel, Eric D Boittier, Stefan Boresch, Matthias Buck, Joshua Buckner, Amedeo Caflisch, Hao-Ting Chang, Xi Cheng, Yeol Kyo Choi, Jhih-Wei Chu, Michael F Crowley, Qiang Cui, Ana Damjanovic, Yuqing Deng, Michael Devereux, Xinqiang Ding, Michael F Feig, Jiali Gao, David R Glowacki, James E Gonzales, Mehdi Bagerhi Hamaneh, Edward D Harder, Ryan L Hayes, Jing Huang, Yandong Huang, Phillip S Hudson, Wonpil Im, Shahidul M Islam, Wei Jiang, Michael R Jones, Silvan Käser, Fiona L Kearns, Nathan R Kern, Jeffery B Klauda, Themis Lazaridis, Jinhyuk Lee, Justin A Lemkul, Xiaorong Liu, Yun Lyna Luo, Alexander D MacKerell, Dan Thomas Major, Markus Meuwly, Kwangho Nam, Lennart Nilsson, Victor Ovchinnikov, Emanuele Paci, Soohyung Park, Richard W Pastor, Amanda R Pittman, Carol Beth Post, Samarjeet Prasad, Jingzhi Pu, John Z H Zhang, Thenmalarchelvi Rathinavelan, Daniel R Roe, Benoı T Roux, Christopher N Rowley, Jana Shen, Andrew C Simmonett, Alexander J Sodt, Kai Töpfer, Meenu Upadhyay, Arjan van der Vaart, Luis Itza Vazquez-Salazar, Richard M Venable, Luke C Warrensford, H Lee Woodcock, Yujin Wu, Charles L Brooks Iii, Bernard R Brooks, Martin Karplus
CHARMM at 45: Enhancements in Accessibility, Functionality, and Speed. The journal of physical chemistry. B (2024)
Erik B Nordquist, Mingtian Zhao, Anmol Kumar, Alexander D MacKerell
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots. Journal of chemical information and modeling (2024)
Yiling Nan, Alexander D MacKerell
Balancing Group I Monatomic Ion-Polar Compound Interactions for Condensed Phase Simulation in the Polarizable Drude Force Field. Journal of chemical theory and computation 20 (8) (2024)
Tugce Inan, Robin Flinko, George K Lewis, Alexander D MacKerell, Ozge Kurkcuoglu
Identifying and Assessing Putative Allosteric Sites and Modulators for CXCR4 Predicted through Network Modeling and Site Identification by Ligand Competitive Saturation. The journal of physical chemistry. B 128 (21) (2024)
Wenbo Yu, David J Weber, Alexander D MacKerell
Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation. Journal of chemical theory and computation 19 (10) (2023)
Faisal Ahmad, Nousheen Parvaiz, Alexander D MacKerell, Syed Sikander Azam
Non-β Lactam Inhibitors of the Serine β-Lactamase blaCTX-M15 in Drug-Resistant Salmonella typhi . Journal of chemical information and modeling (2023)
Alessandro Ruda, Asaminew H Aytenfisu, Thibault Angles d'Ortoli, Alexander D MacKerell, Göran Widmalm
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Mingtian Zhao, Abhishek A Kognole, Sunhwan Jo, Aoxiang Tao, Anthony Hazel, Alexander D MacKerell
GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations. Journal of computational chemistry (2023)
Wenbo Yu, David J Weber, Alexander D MacKerell
Integrated Covalent Drug Design Workflow Using Site Identification by Ligand Competitive Saturation. Journal of chemical theory and computation (2023)
Alessandro Ruda, Asaminew H Aytenfisu, Thibault Angles d'Ortoli, Alexander D MacKerell, Göran Widmalm
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields. Physical chemistry chemical physics : PCCP (2023)
Asuka A Orr, Aoxiang Tao, Olgun Guvench, Alexander D MacKerell
Site Identification by Ligand Competitive Saturation-Biologics Approach for Structure-Based Protein Charge Prediction. Molecular pharmaceutics (2023)
Mingtian Zhao, Abhishek A Kognole, Sunhwan Jo, Aoxiang Tao, Anthony Hazel, Alexander D MacKerell
GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations. Journal of computational chemistry (2023)
Alessandro Ruda, Asaminew H Aytenfisu, Thibault Angles d'Ortoli, Alexander D MacKerell, Göran Widmalm
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Mert Y Sengul, Alexander D MacKerell
Influence of Mg 2+ Distribution on the Stability of Folded States of the Twister Ribozyme Revealed Using Grand Canonical Monte Carlo and Generative Deep Learning Enhanced Sampling. ACS omega 8 (22) (2023)
Yalun Yu, Richard M Venable, Jonathan Thirman, Payal Chatterjee, Anmol Kumar, Richard W Pastor, Benoı T Roux, Alexander D MacKerell, Jeffery B Klauda
Drude Polarizable Lipid Force Field with Explicit Treatment of Long-Range Dispersion: Parametrization and Validation for Saturated and Monounsaturated Zwitterionic Lipids. Journal of chemical theory and computation (2023)
Poonam Pandey, Alexander D MacKerell
Combining SILCS and Artificial Intelligence for High-Throughput Prediction of the Passive Permeability of Drug Molecules. Journal of chemical information and modeling (2023)
Alessandro Ruda, Asaminew H Aytenfisu, Thibault Angles d'Ortoli, Alexander D MacKerell, Göran Widmalm
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Alessandro Ruda, Asaminew H Aytenfisu, Thibault Angles d'Ortoli, Alexander D MacKerell, Göran Widmalm
Glycosidic α-linked mannopyranose disaccharides: an NMR spectroscopy and molecular dynamics simulation study employing additive and Drude polarizable force fields. Physical chemistry chemical physics : PCCP 25 (4) (2023)
Mingtian Zhao, Abhishek A Kognole, Sunhwan Jo, Aoxiang Tao, Anthony Hazel, Alexander D MacKerell
GPU-specific algorithms for improved solute sampling in grand canonical Monte Carlo simulations. Journal of computational chemistry (2023)
Asuka A Orr, Suliman Sharif, Junmei Wang, Alexander D MacKerell
Preserving the Integrity of Empirical Force Fields. Journal of chemical information and modeling 62 (16) (2022)
Payal Chatterjee, Mert Y Sengul, Anmol Kumar, Alexander D MacKerell
Harnessing Deep Learning for Optimization of Lennard-Jones Parameters for the Polarizable Classical Drude Oscillator Force Field. Journal of chemical theory and computation 18 (4) (2022)
Adam T Green, Amanda J Pickard, Rongzhong Li, Alexander D MacKerell, Ulrich Bierbach, Samuel S Cho
Computational and Experimental Characterization of rDNA and rRNA G-Quadruplexes. The journal of physical chemistry. B 126 (3) (2022)
Abhishek A Kognole, Anthony Hazel, Alexander D MacKerell
SILCS-RNA: Toward a Structure-Based Drug Design Approach for Targeting RNAs with Small Molecules. Journal of chemical theory and computation 18 (9) (2022)
Anmol Kumar, Poonam Pandey, Payal Chatterjee, Alexander D MacKerell
Deep Neural Network Model to Predict the Electrostatic Parameters in the Polarizable Classical Drude Oscillator Force Field. Journal of chemical theory and computation 18 (3) (2022)
Brianna D Young, Wenbo Yu, Darex J Vera Rodríguez, Kristen M Varney, Alexander D MacKerell, David J Weber
Specificity of Molecular Fragments Binding to S100B versus S100A1 as Identified by NMR and Site Identification by Ligand Competitive Saturation (SILCS). Molecules (Basel, Switzerland) 26 (2) (2021)
Himanshu Goel, Anthony Hazel, Vincent D Ustach, Sunhwan Jo, Wenbo Yu, Alexander D MacKerell
Rapid and accurate estimation of protein-ligand relative binding affinities using site-identification by ligand competitive saturation. Chemical science 12 (25) (2021)
Yong Ai, Lucia Hwang, Alexander D MacKerell, Ari M Melnick, Fengtian Xue
Progress toward B-Cell Lymphoma 6 BTB Domain Inhibitors for the Treatment of Diffuse Large B-Cell Lymphoma and Beyond. Journal of medicinal chemistry 64 (8) (2021)
Chao Li, Gene Chong, Guanghui Zong, David A Knorr, Stylianos Bournazos, Asaminew Haile Aytenfisu, Grace K Henry, Jeffrey V Ravetch, Alexander D MacKerell, Lai-Xi Wang
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 143 (20) (2021)
Chetan R Rupakheti, Alexander D MacKerell, Benoı T Roux
Global Optimization of the Lennard-Jones Parameters for the Drude Polarizable Force Field. Journal of chemical theory and computation 17 (11) (2021)
Christoffer Lind, Poonam Pandey, Richard W Pastor, Alexander D MacKerell
Functional Group Distributions, Partition Coefficients, and Resistance Factors in Lipid Bilayers Using Site Identification by Ligand Competitive Saturation. Journal of chemical theory and computation 17 (5) (2021)
Anastasia Croitoru, Sang-Jun Park, Anmol Kumar, Jumin Lee, Wonpil Im, Alexander D MacKerell, Alexey Aleksandrov
Additive CHARMM36 Force Field for Nonstandard Amino Acids. Journal of chemical theory and computation 17 (6) (2021)
Asaminew H Aytenfisu, Daniel J Deredge, Erik H Klontz, Jonathan J Du, Eric John Sundberg, Alexander D MacKerell
Insights into substrate recognition and specificity for IgG by Endoglycosidase S2. PLoS computational biology 17 (7) (2021)
Yalun Yu, Andreas Krämer, Richard M Venable, Andrew C Simmonett, Alexander D MacKerell, Jeffery B Klauda, Richard W Pastor, Bernard R Brooks
Semi-automated Optimization of the CHARMM36 Lipid Force Field to Include Explicit Treatment of Long-Range Dispersion. Journal of chemical theory and computation 17 (3) (2021)
Van Ngo, Hui Li, Alexander D MacKerell, Toby W Allen, Benoı T Roux, Sergei Yu Noskov
Polarization Effects in Water-Mediated Selective Cation Transport across a Narrow Transmembrane Channel. Journal of chemical theory and computation 17 (3) (2021)
Abhishek A Kognole, Jumin Lee, Sang-Jun Park, Sunhwan Jo, Payal Chatterjee, Justin A Lemkul, Jing Huang, Alexander D MacKerell, Wonpil Im
CHARMM-GUI Drude prepper for molecular dynamics simulation using the classical Drude polarizable force field. Journal of computational chemistry (2021)
Anthony J Pane, Wenbo Yu, Asaminew Aytenfisu, Jude Tunyi, Richard M Venable, Alexander D MacKerell, Richard W Pastor
Development of CHARMM Additive Potential Energy Parameters for α-Methyl Amino Acids. The journal of physical chemistry. B 125 (42) (2021)
Nousheen Parvaiz, Faisal Ahmad, Wenbo Yu, Alexander D MacKerell, Syed Sikander Azam
Discovery of beta-lactamase CMY-10 inhibitors for combination therapy against multi-drug resistant Enterobacteriaceae. PloS one 16 (1) (2021)
Anderson A Gomes, Gustavo F da Silva, Sirish Kaushik Lakkaraju, Beatriz Gomes Guimarães, Alexander D MacKerell, Maria de Lourdes B Magalhães
Insights into Glucose-6-phosphate Allosteric Activation of β-Glucosidase A. Journal of chemical information and modeling 61 (4) (2021)
Sunhwan Jo, Amy Xu, Joseph E Curtis, Sandeep Somani, Alexander D MacKerell
Computational Characterization of Antibody-Excipient Interactions for Rational Excipient Selection Using the Site Identification by Ligand Competitive Saturation-Biologics Approach. Molecular pharmaceutics 17 (11) (2020)
Mahdi Mousaei, Meruyert Kudaibergenova, Alexander D MacKerell, Sergei Yu Noskov
Assessing hERG1 Blockade from Bayesian Machine-Learning-Optimized Site Identification by Ligand Competitive Saturation Simulations. Journal of chemical information and modeling 60 (12) (2020)
Himanshu Goel, Wenbo Yu, Vincent D Ustach, Asaminew H Aytenfisu, Delin Sun, Alexander D MacKerell
Impact of electronic polarizability on protein-functional group interactions. Physical chemistry chemical physics : PCCP 22 (13) (2020)
Stuart M Weston, Lauren Baracco, Chloe Keller, Krystal Matthews, Marisa E McGrath, James P Logue, Janie Liang, Julie Dyall, Michael R Holbrook, Lisa E Hensley, Peter B Jahrling, Wenbo Yu, Alexander D MacKerell, Matthew B Friemann
The SKI complex is a broad-spectrum, host-directed antiviral drug target for coronaviruses, influenza, and filoviruses. Proceedings of the National Academy of Sciences of the United States of America 117 (48) (2020)
Abhishek A Kognole, Alexander D MacKerell
Contributions and competition of Mg2+ and K+ in folding and stabilization of the Twister ribozyme. RNA (New York, N.Y.) 26 (11) (2020)
Alexey Aleksandrov, Benoı T Roux, Alexander D MacKerell
pKa Calculations with the Polarizable Drude Force Field and Poisson-Boltzmann Solvation Model. Journal of chemical theory and computation 16 (7) (2020)
Fang-Yu Lin, Jing Huang, Poonam Pandey, Chetan Rupakheti, Jing Li, Benoı T Roux, Alexander D MacKerell
Further Optimization and Validation of the Classical Drude Polarizable Protein Force Field. Journal of chemical theory and computation 16 (5) (2020)
Mattia Turchi, Abhishek A Kognole, Anmol Kumar, Qiong Cai, Guoping Lian, Alexander D MacKerell
Predicting Partition Coefficients of Neutral and Charged Solutes in the Mixed SLES-Fatty Acid Micellar System. The journal of physical chemistry. B 124 (9) (2020)
Chetan Rupakheti, Guillaume Lamoureux, Alexander D MacKerell, Benoı T Roux
Statistical mechanics of polarizable force fields based on classical Drude oscillators with dynamical propagation by the dual-thermostat extended Lagrangian. The Journal of chemical physics 153 (11) (2020)
Abhishek A Kognole, Asaminew H Aytenfisu, Alexander D MacKerell
Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides. Journal of molecular modeling 26 (6) (2020)
Fang-Yu Lin, Alexander D MacKerell
Improved Modeling of Cation-π and Anion-Ring Interactions Using the Drude Polarizable Empirical Force Field for Proteins. Journal of computational chemistry 41 (5) (2019)
Dimitry Bedrov, Jean-Philip Piquemal, Oleg A Borodin, Alexander D MacKerell, Benoı T Roux, Christian Schröder
Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields. Chemical reviews 119 (13) (2019)
Poonam Pandey, Asaminew H Aytenfisu, Alexander D MacKerell, Sairam S Mallajosyula
Drude Polarizable Force Field Parametrization of Carboxylate and N-Acetyl Amine Carbohydrate Derivatives. Journal of chemical theory and computation 15 (9) (2019)
Wenbo Yu, Sunhwan Jo, Sirish Kaushik Lakkaraju, David J Weber, Alexander D MacKerell
Exploring protein-protein interactions using the site-identification by ligand competitive saturation methodology. Proteins 87 (4) (2019)
Justin A Lemkul, Alexander D MacKerell
Polarizable force field for RNA based on the classical drude oscillator. Journal of computational chemistry 39 (32) (2019)
Francesco Villa, Alexander D MacKerell, Benoı T Roux, Thomas Simonson
Correction to "Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2+". The journal of physical chemistry. A 123 (2) (2019)
Esther Heid, Markus Fleck, Payal Chatterjee, Christian Schröder, Alexander D MacKerell
Toward Prediction of Electrostatic Parameters for Force Fields That Explicitly Treat Electronic Polarization. Journal of chemical theory and computation 15 (4) (2019)
Vincent D Ustach, Sirish Kaushik Lakkaraju, Sunhwan Jo, Wenbo Yu, Wenjuan Jiang, Alexander D MacKerell
Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization. Journal of chemical information and modeling 59 (6) (2019)
Anmol Kumar, Ozge Yoluk, Alexander D MacKerell
FFParam: Standalone package for CHARMM additive and Drude polarizable force field parametrization of small molecules. Journal of computational chemistry 41 (9) (2019)
Fang-Yu Lin, Alexander D MacKerell
Polarizable Empirical Force Field for Halogen-Containing Compounds Based on the Classical Drude Oscillator. Journal of chemical theory and computation 14 (2) (2018)
Delin Sun, Sirish Kaushik Lakkaraju, Sunhwan Jo, Alexander D MacKerell
Determination of Ionic Hydration Free Energies with Grand Canonical Monte Carlo/Molecular Dynamics Simulations in Explicit Water. Journal of chemical theory and computation 14 (10) (2018)
Fang-Yu Lin, Pedro E M Lopes, Edward Harder, Benoı T Roux, Alexander D MacKerell
Polarizable Force Field for Molecular Ions Based on the Classical Drude Oscillator. Journal of chemical information and modeling 58 (5) (2018)
Jing Huang, Justin A Lemkul, Peter K Eastman, Alexander D MacKerell
Molecular dynamics simulations using the drude polarizable force field on GPUs with OpenMM: Implementation, validation, and benchmarks. Journal of computational chemistry 39 (21) (2018)
Huimin Cheng, Brian M Linhares, Wenbo Yu, Mariano G Cardenas, Yong Ai, Wenjuan Jiang, Alyssa Winkler, Sandra Cohen, Ari Melnick, Alexander D MacKerell, Tomasz Cierpicki, Fengtian Xue
Identification of Thiourea-Based Inhibitors of the B-Cell Lymphoma 6 BTB Domain via NMR-Based Fragment Screening and Computer-Aided Drug Design. Journal of medicinal chemistry 61 (17) (2018)
Fang-Yu Lin, Alexander D MacKerell
Improved Modeling of Halogenated Ligand-Protein Interactions Using the Drude Polarizable and CHARMM Additive Empirical Force Fields. Journal of chemical information and modeling 59 (1) (2018)
Asaminew H Aytenfisu, Mingjun Yang, Alexander D MacKerell
CHARMM Drude Polarizable Force Field for Glycosidic Linkages Involving Pyranoses and Furanoses. Journal of chemical theory and computation 14 (6) (2018)
Gerhard König, Frank C Pickard, Jing Huang, Walter Thiel, Alexander D MacKerell, Bernard R Brooks, Darrin M York
A Comparison of QM/MM Simulations with and without the Drude Oscillator Model Based on Hydration Free Energies of Simple Solutes. Molecules (Basel, Switzerland) 23 (10) (2018)
Francesco Villa, Alexander D MacKerell, Benoı T Roux, Thomas Simonson
Classical Drude Polarizable Force Field Model for Methyl Phosphate and Its Interactions with Mg2. The journal of physical chemistry. A 122 (29) (2018)
Stephanie A Brocke, Alexandra Degen, Alexander D MacKerell, Bercem Dutagaci, Michael F Feig
Prediction of Membrane Permeation of Drug Molecules by Combining an Implicit Membrane Model with Machine Learning. Journal of chemical information and modeling 59 (3) (2018)
Hanif M Khan, Alexander D MacKerell, Nathalie Reuter
Cation-π Interactions between Methylated Ammonium Groups and Tryptophan in the CHARMM36 Additive Force Field. Journal of chemical theory and computation 15 (1) (2018)
Eliot Boulanger, Lei Huang, Chetan Rupakheti, Alexander D MacKerell, Benoı T Roux
Optimized Lennard-Jones Parameters for Druglike Small Molecules. Journal of chemical theory and computation 14 (6) (2018)
Hui Li, Janamejaya Chowdhary, Lei Huang, Xibing He, Alexander D MacKerell, Benoı T Roux
Drude Polarizable Force Field for Molecular Dynamics Simulations of Saturated and Unsaturated Zwitterionic Lipids. Journal of chemical theory and computation 13 (9) (2017)
Jing Huang, Ye Mei, Gerhard König, Andrew C Simmonett, Frank C Pickard, Qin Wu, Lee-Ping Wang, Alexander D MacKerell, Bernard R Brooks, Yihan Shao
An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches. Journal of chemical theory and computation 13 (2) (2017)
Nirav G Shah, Mohan E Tulapurkar, Aparna Ramarathnam, Amanda Brophy, Ramon Martinez, Kellie Hom, Theresa Hodges, Ramin Samadani, Ishwar S Singh, Alexander D MacKerell, Paul Shapiro, Jeffrey D Hasday
Novel Noncatalytic Substrate-Selective p38α-Specific MAPK Inhibitors with Endothelial-Stabilizing and Anti-Inflammatory Activity. Journal of immunology (Baltimore, Md. : 1950) 198 (8) (2017)
Justin A Lemkul, Alexander D MacKerell
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: I. Refinement Using Quantum Mechanical Base Stacking and Conformational Energetics. Journal of chemical theory and computation 13 (5) (2017)
Fang-Yu Lin, Alexander D MacKerell
Do Halogen-Hydrogen Bond Donor Interactions Dominate the Favorable Contribution of Halogens to Ligand-Protein Binding? The journal of physical chemistry. B 121 (28) (2017)
Justin A Lemkul, Alexander D MacKerell
Polarizable Force Field for DNA Based on the Classical Drude Oscillator: II. Microsecond Molecular Dynamics Simulations of Duplex DNA. Journal of chemical theory and computation 13 (5) (2017)
Mingjun Yang, Raphael Simon, Alexander D MacKerell
Conformational Preference of Serogroup B Salmonella O Polysaccharide in Presence and Absence of the Monoclonal Antibody Se155-4. The journal of physical chemistry. B 121 (15) (2016)

Alexander D MacKerell.css-eqlu8i{font-size:small;padding-left:4px;} (Alexander MacKerell)

Publication Activity (10 Years)

Top Topics

Top Venues

Alexander D MacKerell (Alexander MacKerell)