Roitberg, A. E.

Roitberg, A. E.

Associate Professor

Positions

Professor, Chemistry , College of Liberal Arts and Sciences 2000 -
Affiliate Associate Professor, Physics , College of Liberal Arts and Sciences 2005 -
Faculty, Physics , College of Liberal Arts and Sciences 2005 -
Associate Professor, Chemistry , College of Liberal Arts and Sciences 2006 -

research areas

overview

Adrian Roitberg's main interest is in accurate calculations of biologically relevant molecular systems and processes using proven methods from Quantum Mechanics, Statistical Mechanics and Molecular Dynamics. He is also interested in advanced visualization.

has course role

home department

Chemistry Academic Department

selected publications

academic article
- Accelerated Organic Crystal Structure Prediction with Genetic Algorithms and Machine Learning. Journal of Chemical Theory and Computation. 9388-9402. 2023
- AmberTools. Journal of Chemical Information and Modeling. 6183-6191. 2023
- Axially Chiral Cannabinoids: Design, Synthesis, and Cannabinoid Receptor Affinity. Journal of the American Chemical Society. 13581-13591. 2023
- First-in-class multifunctional TYMS nonclassical antifolate inhibitor with potent in vivo activity that prolongs survival. JCI Insight. 2023
- Elucidating the Protonation State of the γ-Secretase Catalytic Dyad. ACS Chemical Neuroscience. 261-269. 2023
- Auto3D: Automatic Generation of the Low-Energy 3D Structures with ANI Neural Network Potentials. Journal of Chemical Information and Modeling. 5373-5382. 2022
- Adiabatic Excited-State Molecular Dynamics with an Explicit Solvent: NEXMD-SANDER Implementation. Journal of Chemical Theory and Computation. 5213-5220. 2022
- Anticancer Agents Derived from Cyclic Thiosulfonates: Structure-Reactivity and Structure-Activity Relationships. Chemmedchem. e202200165. 2022
- Diastereoselective Indole-Dearomative Cope Rearrangements by Compounding Minor Driving Forces. Organic Letters. 3726-3730. 2022
- Development and Evaluation of Geometry Optimization Algorithms in Conjunction with ANI Potentials. Journal of Chemical Theory and Computation. 2022
- pH Effects and Cooperativity among Key Titratable Residues for Escherichia coli Glycinamide Ribonucleotide Transformylase. The journal of physical chemistry. B (1997 : Online). 9168-9185. 2021
- The density-of-States and equilibrium charge dynamics of redox-active switches. Electrochimica Acta. 2021
- pH-Dependent Conformational Changes Lead to a Highly Shifted pK_a for a Buried Glutamic Acid Mutant of SNase. The journal of physical chemistry. B (1997 : Online). 11072-11080. 2020
- Unraveling Direct and Indirect Energy Transfer Pathways in a Light-Harvesting Dendrimer. Journal of Physical Chemistry C. 22383-22391. 2020
- Steered molecular dynamic simulations reveal Marfan syndrome mutations disrupt fibrillin-1 cbEGF domain mechanosensitive calcium binding. Scientific Reports. 16844. 2020
- NEXMD Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations. Journal of Chemical Theory and Computation. 2020
- TorchANI: A Free and Open Source PyTorch-Based Deep Learning Implementation of the ANI Neural Network Potentials. Journal of Chemical Information and Modeling. 2020
- Extending the Applicability of the ANI Deep Learning Molecular Potential to Sulfur and Halogens. Journal of Chemical Theory and Computation. 2020
- Correction: QSAR without borders. Chemical Society Reviews. 3716. 2020
- QSAR without borders. Chemical Society Reviews. 2020
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for molecules. Scientific Data. 134. 2020
- Axially-Chiral Cannabinols: A New Platform for Cannabinoid-Inspired Drug Discovery. Chemmedchem. 2020
- Exploring Coupled Redox and pH Processes with a Force-Field-Based Approach: Applications to Five Different Systems. Journal of the American Chemical Society. 2020
- Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials. Chemical reviews.. 2020
- The any particle molecular orbital/molecular mechanics approach. Journal of Molecular Modeling. 2019
- Folding and Dynamics Are Strongly pH-Dependent in a Psychrophile Frataxin. The Journal of Physical Chemistry. B. 2019
- Fast Implementation of the Nudged Elastic Band Method in AMBER. Journal of Chemical Theory and Computation. 2019
- The generalized Boltzmann distribution is the only distribution in which the Gibbs-Shannon entropy equals the thermodynamic entropy. Journal of Chemical Physics. 2019
- pH-Dependent Conformational Changes Due to Ionizable Residues in a Hydrophobic Protein Interior: The Study of L25K and L125K Variants of SNase. The Journal of Physical Chemistry. B. 2019
- Approaching coupled cluster accuracy with a general-purpose neural network potential through transfer learning. Nature Communications. 2903. 2019
- Multidimensional Replica Exchange Simulations for Efficient Constant pH and Redox Potential Molecular Dynamics. Journal of Chemical Theory and Computation. 2019
- GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features. Journal of Chemical Information and Modeling. 2018
- Investigating Saccharomyces cerevisiae alkene reductase OYE 3 by substrate profiling, X-ray crystallography and computational methods. Catalysis Science and Technology. 5003-5016. 2018
- Probing the Structures of Solvent-Complexed Ions Formed in Electrospray Ionization Using Cryogenic Infrared Photodissociation Spectroscopy. Journal of Physical Chemistry a. 122:7427-7436. 2018
- Cation-Dependent Conformations in 25-Hydroxyvitamin D3-Cation Adducts Measured By Ion Mobility-Mass Spectrometry and Theoretical Modeling. International Journal of Mass Spectrometry. 432:1-8. 2018
- Cation-Dependent Conformations in 25-Hydroxyvitamin D3-Cation Adducts Measured By Ion Mobility-Mass Spectrometry and Theoretical Modeling. International Journal of Mass Spectrometry. 432:1-8. 2018
- Transferable Dynamic Molecular Charge Assignment Using Deep Neural Networks. Journal of Chemical Theory and Computation. 14:4687-4698. 2018
- Redox potential replica exchange molecular dynamics at constant pH in AMBER: Implementation and validation. Journal of Chemical Physics. 2018
- Discovering a Transferable Charge Assignment Model Using Machine Learning. Journal of Physical Chemistry Letters. 9:4495-4501. 2018
- Less Is More: Sampling Chemical Space With Active Learning. Journal of Chemical Physics. 148. 2018
- Coherent Exciton-Vibrational Dynamics and Energy Transfer in Conjugated Organics. Nature Communications. 2316. 2018
- A Coupled Ionization-Conformational Equilibrium Is Required to Understand the Properties of Ionizable Residues in the Hydrophobic Interior of Staphylococcal Nuclease. Journal of the American Chemical Society. 140:1639-1648. 2018
- Ani-1, a Data Set of 20 Million Calculated Off-Equilibrium Conformations for Organic Molecules. Scientific Data. 4. 2017
- Investigating Differences in Gas-Phase Conformations of 25-Hydroxyvitamin D3 Sodiated Epimers Using Ion Mobility-Mass Spectrometry and Theoretical Modeling. Journal of the American Society for Mass Spectrometry. 28:1497-1505. 2017
- Theoretical Insights Into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis. Journal of Physical Chemistry B. 121:471-478. 2017
- Theoretical Insights Into the Reaction and Inhibition Mechanism of Metal-Independent Retaining Glycosyltransferase Responsible for Mycothiol Biosynthesis. Journal of Physical Chemistry B. 121:471-478. 2017
- Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors Towards Carbonic Anhydrase Isoform Specificity. Chembiochem. 18:213-222. 2017
- Structure-Activity Relationships of Benzenesulfonamide-Based Inhibitors Towards Carbonic Anhydrase Isoform Specificity. Chembiochem. 18:213-222. 2017
- Ani-1: An Extensible Neural Network Potential With Dft Accuracy at Force Field Computational Cost 2017
- Ultrafast Electronic Energy Relaxation in a Conjugated Dendrimer Leading to Inter-Branch Energy Redistribution 2016
- Ultrafast Electronic Energy Relaxation in a Conjugated Dendrimer Leading to Inter-Branch Energy Redistribution 2016
- Structured and Unstructured Binding of An Intrinsically Disordered Protein As Revealed By Atomistic Simulations. Journal of the American Chemical Society. 138:8742-8751. 2016
- Coarse-Grained Simulations of Heme Proteins: Validation and Study of Large Conformational Transitions. Journal of Chemical Theory and Computation. 12:3390-3397. 2016
- Structural Study of a Flexible Active Site Loop in Human Indoleamine 2, 3-Dioxygenase and Its Functional Implications. Biochemistry (Washington, D.C. Online). 55:2785-2793. 2016
- Steered Molecular Dynamics Methods Applied to Enzyme Mechanism and Energetics. Methods in enzymology (Print). 578:123-143. 2016
- Oxygen diffusion pathways in a cofactor-independent dioxygenase. Chemical Science. 2015
- Enhancement in Organic Photovoltaic Efficiency Through the Synergistic Interplay of Molecular Donor Hydrogen Bonding and Pi-Stacking. Advanced Functional Materials. 25:5166-5177. 2015
- On the analysis and comparison of conformer-specific essential dynamics upon ligand binding to a protein. Journal of Chemical Physics. 2015
- Applicability of Fluorescence-Based Sensors To the Determination of Kinetic Parameters for O-2 in Oxygenases. Analytical Biochemistry. 475:53-55. 2015-04-01
- Hydrogen Bond Directed Assembly of Oligothiophene/Fullerene Superstructures On Au(111). Organic Electronics. 19:61-69. 2015-04-01
- Long-Time-Step Molecular Dynamics Through Hydrogen Mass Repartitioning. Journal of Chemical Theory and Computation. 11:1864-1874. 2015-04-01
- A Qm/Mm Free Energy Study of the Oxidation Mechanism of Dihydroorotate Dehydrogenase (Class 1A) From Lactococcus Lactis. Journal of Physical Chemistry B. 119:1468-1473. 2015-01-01
- Defective Hydrophobic Sliding Mechanism and Active Site Expansion in Hiv-1 Protease Drug Resistant Variant Gly48Thr/Leu89Met: Mechanisms for the Loss of Saquinavir Binding Potency. Biochemistry (Washington, D.C. Online). 54:422-433. 2015-01-01
- Signature of Nonadiabatic Coupling in Excited-State Vibrational Modes. Journal of Physical Chemistry a. 118:10372-10379. 2014-11-01
- Underlying Thermodynamics of Ph-Dependent Allostery. Journal of Physical Chemistry B. 118:12818-12826. 2014-11-01
- Improving Efficiency in Smd Simulations Through a Hybrid Differential Relaxation Algorithm. Journal of Chemical Theory and Computation. 10:4609-4617. 2014-10-01
- Fitting of Dihedral Terms in Classical Force Fields as An Analytic Linear Least-Squares Problem. Journal of Chemical Information and Modeling. 54:1978-1986. 2014-07-01
- Unraveling the Differences of the Hydrolytic Activity of Trypanosoma Cruzi Trans-Sialidase and Trypanosoma Rangeli Sialidase: a Quantum Mechanics-Molecular Mechanics Modeling Study. Journal of Physical Chemistry B. 118:5807-5816. 2014-06-01
- Nonadiabatic Excited-State Molecular Dynamics: Modeling Photophysics in Organic Conjugated Materials. Accounts of Chemical Research. 47:1155-1164. 2014-04-01
- Constant Ph Replica Exchange Molecular Dynamics in Explicit Solvent Using Discrete Protonation States: Implementation, Testing, and Validation. Journal of Chemical Theory and Computation. 10:1341-1352. 2014-03-01
- How Benny Got Hooked Into Biomolecules and Other Adventures 2014-03-01
- Multidimensional Replica Exchange Molecular Dynamics Yields a Converged Ensemble of an RNA Tetranucleotide. Journal of Chemical Theory and Computation. 2014
- Electronic Excited State Specific Ir Spectra for Phenylene Ethynylene Dendrimer Building Blocks 2013-12-01
- Optimization of Umbrella Sampling Replica Exchange Molecular Dynamics By Replica Positioning. Journal of Chemical Theory and Computation. 9:4692-4699. 2013-11-01
- Am1 Specific Reaction Parameters for Reactions of Hydroxide Ion With Halomethanes in Complex Environments: Development and Testing. Journal of Chemical Theory and Computation. 9:4470-4480. 2013-10-01
- Photosensitization of Single-Crystal Zno By a Conjugated Polyelectrolyte Designed To Avoid Aggregation 2013-10-01
- Coupled Conformational and Protonation Equilibria Studied Through Constant Ph Molecular Dynamics 2013-09-01
- Design of E-Pharmacophore Models Using Compound Fragments for the Trans-Sialidase of Trypanosoma Cruzi: Screening for Novel Inhibitor Scaffolds. Journal of Molecular Graphics & Modelling. 45:84-97. 2013-09-01
- Kinetics and Computational Studies of Ligand Migration in Nitrophorin 7 and Its Delta 1-3 Mutant. Biochimica Et Biophysica Acta-Proteins and Proteomics. 1834:1711-1721. 2013-09-01
- Electronic Delocalization in Coordination Polymers Based On Bimetallic Carboxylates. Journal of Chemical Theory and Computation. 9:2609-2616. 2013-06-01
- Nonadiabatic Excited-State Molecular Dynamics: Treatment of Electronic Decoherence 2013-06-01
- Simulation of Mesogenic Diruthenium Tetracarboxylates: Development of a Force Field for Coordination Polymers of the Mmx Type. Journal of Computational Chemistry. 34:1283-1290. 2013-06-01
- Characterization of Excited States Via Fft Time-Correlation Functions: Ir Spectrum for Conjugated Molecules 2013-04-01
- Design of Inhibitors for Trypanosoma Cruzi's Trans-Sialidase Using Molecular Docking, Molecular Dynamics, and Kinetics Assays 2013-04-01
- Estimation and Optimization of the Exchange Acceptance in Umbrella Sampling Replica Exchange Molecular Dynamics 2013-04-01
- International Reu Programs: From Beginning To Completion 2013-04-01
- Oxygen Diffusion Pathways in a Cofactor-Independent Oxygenase 2013-04-01
- Understanding How the G48T/L89M Mutations Reduce the Effiicacy of the Hiv-1 Protease Inhibitor Saquinavir 2013-04-01
- Hydrophobic Effect Drives Oxygen Uptake in Myoglobin Via Histidine E7. Journal of Biological Chemistry. 288:6754-6762. 2013-03-01
- Crown Complexation of Protonated Amino Acids: Influence On Irmpd Spectra. Journal of Physical Chemistry a. 117:1181-1188. 2013-02-01
- Conformational Disorder in Energy Transfer: Beyond Forster Theory 2013-01-01
- Structures of Biomolecular Ions in the Gas Phase Probed By Infrared Light Sources 2013-01-01
- Conjugated Polyelectrolyte Dendrimers: Aggregation, Photophysics, and Amplified Quenching. Langmuir. 28:16679-16691. 2012-12-01
- Enzyme Dynamics and Catalysis in the Mechanism of Dna Polymerase. Theoretical Chemistry Accounts. 131. 2012-12-01
- Shishiodoshi Unidirectional Energy Transfer Mechanism in Phenylene Ethynylene Dendrimers 2012-12-01
- Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using Ph Replica Exchange Molecular Dynamics. Journal of Chemical Theory and Computation. 8:4393-4404. 2012-11-01
- Ph-Dependent Conformational Changes in Proteins and Their Effect On Experimental Pk(A)S: the Case of Nitrophorin 4. Plos Computational Biology. 8. 2012-11-01
- Analysis of State-Specific Vibrations Coupled To the Unidirectional Energy Transfer in Conjugated Dendrimers. Journal of Physical Chemistry a. 116:9802-9810. 2012-10-01
- Mmpbsa.Py: An Efficient Program for End-State Free Energy Calculations. Journal of Chemical Theory and Computation. 8:3314-3321. 2012-09-01
- Comment On "a Minimal Implementation of the Amber-Gaussian Interface for Ab Initio Qm/Mm-Md Simulation". Journal of Computational Chemistry. 33:1643-1644. 2012-07-01
- Identification of Unavoided Crossings in Nonadiabatic Photoexcited Dynamics Involving Multiple Electronic States in Polyatomic Conjugated Molecules 2012-07-01
- Wide-Open Flaps Are Key To Urease Activity. Journal of the American Chemical Society. 134:9934-9937. 2012-06-01
- Nonadiabatic Excited-State Molecular Dynamics: Numerical Tests of Convergence and Parameters 2012-02-01
- Free Energy Study of the Catalytic Mechanism of Trypanosoma Cruzi Trans-Sialidase. From the Michaelis Complex To the Covalent Intermediate. Biochemistry (Washington, D.C. Online). 50:10150-10158. 2011-11-01
- Computing Alchemical Free Energy Differences With Hamiltonian Replica Exchange Molecular Dynamics (H-Remd) Simulations. Journal of Chemical Theory and Computation. 7:2721-2727. 2011-09-01
- Design of Inhibitors for Trypanosoma Cruzi\Textbackslash{}'S Trans-Sialidase From Molecular Docking and Molecular Dynamics Studies 2011-08-01
- Nonadiabatic Excited-State Molecular Dynamics Modeling of Photoinduced Dynamics in Conjugated Molecules. Journal of Physical Chemistry B. 115:5402-5414. 2011-05-01
- Juvenile Hormone Synthesis: "Esterify Then Epoxidize" Or "Epoxidize Then Esterify"? Insights From the Structural Characterization of Juvenile Hormone Acid Methyltransferase. Insect Biochemistry and Molecular Biology. 41:228-235. 2011-04-01
- P38 Gamma Activation Triggers Dynamical Changes in Allosteric Docking Sites. Biochemistry (Washington, D.C. Online). 50:1384-1395. 2011-03-01
- Proton Transfer Facilitated By Ligand Binding. An Energetic Analysis of the Catalytic Mechanism of Trypanosoma Cruzi Trans-Sialidase. Biochemistry (Washington, D.C. Online). 50:836-842. 2011-02-01
- Electronic Spectra of the Nanostar Dendrimer: Theory and Experiment 2010-12-01
- Substrate Stereo-Specificity in Tryptophan Dioxygenase and Indoleamine 2,3-Dioxygenase. Proteins-Structure Function and Bioinformatics. 78:2961-2972. 2010-11-01
- Exchange Often and Properly in Replica Exchange Molecular Dynamics. Journal of Chemical Theory and Computation. 6:2804-2808. 2010-09-01
- Unidirectional Energy Transfer in Conjugated Molecules: the Crucial Role of High-Frequency C C Bonds 2010-09-01
- Constant Ph Replica Exchange Molecular Dynamics in Biomolecules Using a Discrete Protonation Model. Journal of Chemical Theory and Computation. 6:1401-1412. 2010-04-01
- Effect of Ph On Protein Conformation and Function in Gm2-Activator Protein 2010-03-01
- Some Unusual Uses of Non-Equilibrium Free Energy Calculation, Applied To Biological Systems 2010-03-01
- Apo and Nickel-Bound Forms of the Pyrococcus Horikoshii Species of the Metalloregulatory Protein: Nikr Characterized By Molecular Dynamics Simulations. Biochemistry (Washington, D.C. Online). 48:12024-12033. 2009-12-01
- Computational Studies of Ammonia Channel Function in Glutamine 5 `-Phosphoribosylpyrophosphate Amidotransferase. Biochemistry (Washington, D.C. Online). 48:12272-12282. 2009-12-01
- Am1 Parameters for the Prediction of (1)H and (13)C Nmr Chemical Shifts in Proteins. Journal of Physical Chemistry a. 113:11550-11559. 2009-10-01
- Are Current Semiempirical Methods Better Than Force Fields? a Study From the Thermodynamics Perspective. Journal of Physical Chemistry a. 113:11938-11948. 2009-10-01
- Simulation of Ph-Dependent Conformational Changes in Biomolecules 2009-08-01
- Toward An Automatic Force Field Parametrization Engine: Assignment of Parameters By Analogy for the Charmm General Force Field (Cgenff) 2009-08-01
- Nonadiabatic Molecular Dynamics Simulations of the Energy Transfer Between Building Blocks in a Phenylene Ethynylene Dendrimer. Journal of Physical Chemistry a. 113:7535-7542. 2009-07-01
- Bad Seeds Sprout Perilous Dynamics: Stochastic Thermostat Induced Trajectory Synchronization in Biomolecules. Journal of Chemical Theory and Computation. 5:1624-1631. 2009-06-01
- Modulation of Catalytic Function By Differential Plasticity of the Active Site: Case Study of Trypanosoma Cruzi Trans-Sialidase and Trypanosoma Rangeli Sialidase. Biochemistry (Washington, D.C. Online). 48:3398-3406. 2009-04-01
- Theoretical Studies of Short Polyproline Systems: Recalibration of a Molecular Ruler. Journal of Physical Chemistry a. 113:4639-4646. 2009-04-01
- A Qm/Mm Study of the Cis-Trans Isomerism in Peptide Bonds 2009-03-01
- Constant Ph Replica Exchange Molecular Dynamics Simulation in Biomolecules 2009-03-01
- Stochastic Thermostat Induced Synchronization of Md Trajectories in Biomolecules 2009-03-01
- Molecular Basis for the Ph Dependent Structural Transition of Nitrophorin 4. Journal of Physical Chemistry B. 113:2135-2142. 2009-02-01
- A Multiscale Treatment of Angeli's Salt Decomposition. Journal of Chemical Theory and Computation. 5:37-46. 2009-01-01
- Molecular and Functional Characterization of a Juvenile Hormone Acid Methyltransferase Expressed in the Corpora Allata of Mosquitoes. Insect Biochemistry and Molecular Biology. 39:31-37. 2009-01-01
- Ph-Dependent Mechanism of Nitric Oxide Release in Nitrophorins 2 and 4. Journal of Physical Chemistry B. 113:1192-1201. 2009-01-01
- Using Distances Between Alpha-Carbons To Predict Protein Structure. International Journal of Quantum Chemistry. 108:2782-2792. 2008-12-01
- Using the Rosetta Algorithm and Selected Inter-Residue Distances To Predict Protein Structure. International Journal of Quantum Chemistry. 108:2793-2802. 2008-12-01
- Comp 119-Convergence Metrics for Generalized Ensemble Algorithms 2008-08-01
- Comp 18-Replica Exchange Constant Ph Simulation of Biomolecules 2008-08-01
- Comp 384-Replica Exchange Qm/Mm Simulations of Peptides in Solution 2008-08-01
- Comp 63-Extensible Environment for Interfacing Molecular Modeling Programs 2008-08-01
- Comp 68-Improving Constant Ph Simulation By Replica Exchange Molecular Dynamics 2008-08-01
- A Versatile Amber-Gaussian Qm/Mm Interface Through Pupil. Journal of Computational Chemistry. 29:1564-1573. 2008-07-01
- Theoretical and Experimental Studies of Diruthenium Tetracarboxylates Structure, Spectroscopy, and Electrochemistry 2008-06-01
- Biol 33-a Computational Study of the Flap Dynamics of Hiv-1 Protease Subtype B Vs. C 2008-04-01
- Ched 1006-Mixed Quantum/Classical Studies of Trypanosoma Cruzi'S Trans-Sialidase 2008-04-01
- Comp 146-Structure-Activity Relationships in Ff Neuropeptide Studied With Computational Simulations 2008-04-01
- Comp 147-Computational Study of the Interaction of Sulfoindocyanine Dye Cy3 With Single- and Double-Stranded Dna 2008-04-01
- Comp 243-Computational Studies of Structure-Activity Relationships in Ff Neuropeptide 2008-04-01
- Comp 244-Computational Study of the Interaction of Sulfoindocyanine Dye Cy3 With Single- and Double-Stranded Dna 2008-04-01
- Comp 274-Advanced Multicanonical Replica Exchange Simulations 2008-04-01
- Comp 277-Predicting Protein Structure Using Inter-Residue Distances 2008-04-01
- Comp 33-Enhanced Sampling Via Replica Methods 2008-04-01
- Comp 65-Evaluating the Accuracy of Semi-Empirical Qm/Mm Methods Using Replica Exchange and Amber 10: Phi/Psi Free Energy Calculations of Peptides in Solution 2008-04-01
- Bond Or Cage Effect: How Nitrophorins Transport and Release Nitric Oxide. Journal of the American Chemical Society. 130:1611-1618. 2008-02-01
- Simulating Temperature Jumps for Protein Folding. Journal of Physical Chemistry B. 112:1525-1532. 2008-02-01
- Exchange Frequency in Replica Exchange Molecular Dynamics 2008-01-01
- Coupling of replica exchange simulations to a non-Boltzmann structure reservoir.. The Journal of Physical Chemistry. B. 111. 2007
- Energy transfer in the nanostar: the role of coulombic coupling and dynamics. Journal of Physical Chemistry B. 2005
editorial article
- Transforming Computational Drug Discovery with Machine Learning and AI. ACS Medicinal Chemistry Letters. 2018

principal investigator on

Collaborative: S12-Sse - a Plug-and-Play Software Platform of Robotics-Inspired Algorithms for Modeling Biomolecular awarded by National Science Foundation 2015 - 2018
REU Site:the US/France REU Exchange Site in Chemistry (Participant Support) awarded by National Science Foundation 2012 - 2015
Collaborative Research S12-Sse: Sustained Innovation in Acceleration of Molecular Dynamics on Future Computational Envir awarded by National Science Foundation 2012 - 2015
Infrared Laser Spectroscopy of Mass-Separated Metabolites awarded by National Institute of General Medical Sciences 2014 - 2015
Mechanism of Trypanosoma Cruzis Transsialidase in Chagas Disease awarded by National Institute of Allergy and Infectious Diseases 2008 - 2014
Collaborative Research: Crif: Crf: Extensible Cyberenvironments for Empirical and Semiempirical Hamiltonian Parameter... awarded by National Science Foundation 2008 - 2013
Ireu Site:the US/France REU Site in Chemistry awarded by National Science Foundation 2008 - 2012
Collaborative Research S12-Sse: Comprehensive Sustained Innovation in Acceleration of Molecular Dynamics Simulation and awarded by National Science Foundation 2010 - 2012
REU Towards An Lsamp Discovery and Innovation Center for International Undergraduate Research Experiences awarded by National Science Foundation 2008 - 2011
missing activity

co-principal investigator on

Infrared Laser Spectroscopy of Mass-Separated Metabolites awarded by National Institute of General Medical Sciences 2014 - 2015
REU Site: the US/South America REU Site in Chemistry and Molecular Biodiversity (Admin) awarded by National Science Foundation 2008 - 2012
US-Argentina, Brazil, Chile: Planning Visit to Extend Chemistry REU Opportunities to South America 5/01/07 to 5/12/07 awarded by National Science Foundation 2007 - 2008

teaching activities

CHM3400 Fall 2008 6719 CHM3400 Fall 2008 6719
CHM3400 Spring 2010 6043 CHM3400 Spring 2010 6043
CHM4905 Spring 2009 9448 CHM4905 Spring 2009 9448
CHM4910 Fall 2008 9470 CHM4910 Fall 2008 9470
CHM4910 Fall 2009 9470 CHM4910 Fall 2009 9470
CHM4910 Spring 2010 9447 CHM4910 Spring 2010 9447
CHM6461 Fall 2011 4046 CHM6461 Fall 2011 4046
CHM6470 Fall 2009 0839 CHM6470 Fall 2009 0839
CHM6470 Fall 2012 0839
CHM6490 Spring 2009 6789 CHM6490 Spring 2009 6789
CHM6586 Spring 2012 4206
CHM6590 Spring 2012 0814
CHM6934 Spring 2009 5604 CHM6934 Spring 2009 5604
CHM6943 Spring 2010 0828 CHM6943 Spring 2010 0828
CHM6971 Summer 2010 7405 CHM6971 Summer 2010 7405
CHM7979 Fall 2009 0860 CHM7979 Fall 2009 0860
CHM7979 Fall 2010 0860 CHM7979 Fall 2010 0860
CHM7979 Fall 2011 0860 CHM7979 Fall 2011 0860
CHM7979 Spring 2010 0830 CHM7979 Spring 2010 0830
CHM7979 Spring 2011 0830 CHM7979 Spring 2011 0830
CHM7979 Summer 2009 7406 CHM7979 Summer 2009 7406
CHM7979 Summer 2010 7406 CHM7979 Summer 2010 7406
CHM7979 Summer 2011 7406 CHM7979 Summer 2011 7406
CHM7980 Fall 2008 0861 CHM7980 Fall 2008 0861
CHM7980 Fall 2011 0861 CHM7980 Fall 2011 0861
CHM7980 Spring 2009 831 CHM7980 Spring 2009 831
CHM7980 Spring 2011 0831 CHM7980 Spring 2011 0831
CHM7980 Summer 2009 7407 CHM7980 Summer 2009 7407
CHM7980 Summer 2010 7407 CHM7980 Summer 2010 7407
CHM7980 Summer 2011 7407 CHM7980 Summer 2011 7407
IDH3931 Summer 2011 7D15 IDH3931 Summer 2011 7D15
IDH3931 Summer 2012 7218
IDH4932 Fall 2009 0679 IDH4932 Fall 2009 0679
IDH4932 Summer 2010 0224 IDH4932 Summer 2010 0224
PHY5905 Fall 2008 5455 PHY5905 Fall 2008 5455
PHY5905 Summer 2009 8021 PHY5905 Summer 2009 8021
PHY6905 Summer 2009 8613 PHY6905 Summer 2009 8613
PHY6905 Summer 2011 8613 PHY6905 Summer 2011 8613
PHY6910 Summer 2011 8775 PHY6910 Summer 2011 8775
PHY7979 Fall 2008 8015 PHY7979 Fall 2008 8015
PHY7979 Fall 2009 8015 PHY7979 Fall 2009 8015
PHY7979 Spring 2009 8011 PHY7979 Spring 2009 8011
PHY7979 Spring 2010 8011 PHY7979 Spring 2010 8011
PHY7979 Summer 2010 8749 PHY7979 Summer 2010 8749
PHY7980 Fall 2008 8014 PHY7980 Fall 2008 8014
PHY7980 Fall 2009 8014 PHY7980 Fall 2009 8014
PHY7980 Fall 2010 8014 PHY7980 Fall 2010 8014
PHY7980 Fall 2011 8014 PHY7980 Fall 2011 8014
PHY7980 Spring 2009 8010 PHY7980 Spring 2009 8010
PHY7980 Spring 2010 8010 PHY7980 Spring 2010 8010
PHY7980 Spring 2011 8010 PHY7980 Spring 2011 8010
PHY7980 Summer 2009 4577 PHY7980 Summer 2009 4577
PHY7980 Summer 2009 8750 PHY7980 Summer 2009 8750
PHY7980 Summer 2010 8750 PHY7980 Summer 2010 8750
PHY7980 Summer 2011 8750 PHY7980 Summer 2011 8750

education and training

Ph.D., University of Illinois at Chicago 1992
B.Sc. in Chemistry, Universidad de Buenos Aires 1987

full name

A E Roitberg
Adrian E Roitberg
Adrian E Roitberg
A E Roitberg
Dr Adrian E Roitberg
Adrian Enrique Roitberg
Adrian E Roitberg

primary email

roitberg@ufl.edu

webpage

phone

(352) 392-6972

Publications in VIVO

Co-author Network

Co-investigator Network

Contact Info

roitberg@ufl.edu

(352) 392-6972

Websites