G. Tawa

发表

Systems Level Analysis and Identification of Pathways and Networks Associated with Liver Fibrosis

Jonathan D. Stallings, A. Wallqvist, D. Ippolito, 2014, PloS one.

Modeling G protein‐coupled receptors for structure‐based drug discovery using low‐frequency normal modes for refinement of homology models: Application to H3 antagonists

C. Humblet, G. Tawa, B. Rai, 2010, Proteins.

Gene Expression Patterns Associated With Histopathology in Toxic Liver Fibrosis.

Anders Wallqvist, Jonathan D. Stallings, A. Wallqvist, 2016, Toxicological sciences : an official journal of the Society of Toxicology.

Classification of scaffold-hopping approaches.

Anders Wallqvist, Hongmao Sun, Gregory Tawa, 2012, Drug discovery today.

Calculation of Absolute and Relative Acidities of Substituted Imidazoles in Aqueous Solvent

A. Rashin, I. Topol, S. Burt, 1997 .

Acidity of Organic Molecules in the Gas Phase and in Aqueous Solvent

Gregory J. Tawa, Stanley K. Burt, Igor A. Topol, 2000 .

Computer-Aided Discovery and Characterization of Novel Ebola Virus Inhibitors.

Paul Shinn, Shihua He, Wei Zheng, 2018, Journal of medicinal chemistry.

Chapter 9 – The Calculation of Relative Binding Thermodynamics of Molecular Associations in Aqueous Solvents

I. Topol, S. Burt, G. Tawa, 1999 .

Boundary integral methods for the Poisson equation of continuum dielectric solvation models

G. Hummer, L. Pratt, A. E. García, 1995 .

Technology Review Special FocuS: compuTaTional chemiSTRy

Megan L. Peach, A. Zakharov, A. Wallqvist, 2012 .

Scaffold-hopping provides both a conceptual and practical route for generating new lead series and chemistries with improved efficacy and pharmacokinetic properties based on known drugs and drug-target interactions.

A. Wallqvist, Hongmao Sun, G. Tawa, 2011 .

Enantiomeric separation and determination of absolute stereochemistry of asymmetric molecules in drug discovery: building chiral technology toolboxes.

K. Fan, R. Williamson, V. Marathias, 2007, Chirality.

Benzimidazole- and indole-substituted 1,3'-bipyrrolidine benzamides as histamine H3 receptor antagonists.

T. Comery, A. Robichaud, J. Ellingboe, 2010, Bioorganic & medicinal chemistry letters.

Converged quantum-mechanical calculations of electronic-to-vibrational, rotational energy transfer probabilities in a system with a conical intersection

R. Friedman, D. Truhlar, D. Schwenke, 1993 .

Synergistic drug combination effectively blocks Ebola virus infection

P. Shinn, Wei Zheng, X. Qiu, 2017, Antiviral research.

Efficient Conformational Sampling in Explicit Solvent Using a Hybrid Replica Exchange Molecular Dynamics Method.

Michael S. Lee, M. A. Olson, A. Wallqvist, 2012, Journal of chemical theory and computation.

Targeting AML-associated FLT3 mutations with a type I kinase inhibitor.

F. Jiang, A. Wang, J. Perentesis, 2020, The Journal of clinical investigation.

Energy Transfer through Exciplex Funnel States

D. Truhlar, D. Schwenke, S. L. Mielke, 1993 .

Partial widths of feshbach funnel resonances in the Na(3p) · H2 exciplex

D. Truhlar, D. Schwenke, S. L. Mielke, 1993 .

Novel lead structures with both Plasmodium falciparum gametocytocidal and asexual blood stage activity identified from high throughput compound screening

P. Shinn, K. Williamson, Wei Zheng, 2017, Malaria Journal.

Ion channel screening plates: design, construction, and maintenance.

Scott C Mayer, John A Butera, David J Diller, 2010, Assay and drug development technologies.

A systems biology strategy to identify molecular mechanisms of action and protein indicators of traumatic brain injury

J. Reifman, A. Wallqvist, J. Feala, 2014, Journal of neuroscience research.

Identification of a new class of small molecule C5a receptor antagonists.

G. Ciszewski, J. Ellingboe, G. Tawa, 2010, Bioorganic & medicinal chemistry letters.

Rottlerin inhibits La Crosse virus-induced encephalitis in mice and blocks release of replicating virus from the Golgi body in neurons

Catherine Z. Chen, Wei Zheng, C. Haigh, 2021, Nature Microbiology.

Mixed direct-iterative methods for boundary integral formulations of dielectric solvation models.

J. Kress, L. Pratt, G. Tawa, 1995, Pacific Symposium on Biocomputing. Pacific Symposium on Biocomputing.

Boundary integral methods for the Poisson equation of continuum dielectric solvation models

G. Hummer, L. Pratt, A. E. García, 1995, chem-ph/9510003.

Theoretical Calculation of the Water Ion Product KW

L. Pratt, G. Tawa, 1994, chem-ph/9408001.

Tests of Dielectric Model Descriptions of Chemical Charge Displacements in Water

L. Pratt, G. Tawa, 1994, chem-ph/9404002.

Repurposing a novel parathyroid hormone analogue to treat hypoparathyroidism

Catherine Z. Chen, Wei Zheng, G. Tawa, 2018, British journal of pharmacology.

Reserpine maintains photoreceptor survival in retinal ciliopathy by resolving proteostasis imbalance and ciliogenesis defects

Hyun Beom Song, K. Nagashima, S. Jacobson, 2022, medRxiv.

Benserazide racemate and enantiomers induce fetal globin gene expression in vivo: Studies to guide clinical development for beta thalassemia and sickle cell disease.

B. Pace, A. Wang, Wei Zheng, 2021, Blood cells, molecules & diseases.

Discovery of 5-arylsulfonamido-3-(pyrrolidin-2-ylmethyl)-1H-indole derivatives as potent, selective 5-HT6 receptor agonists and antagonists.

J. Ellingboe, G. Tawa, Guoming Zhang, 2005, Journal of medicinal chemistry.

Stereochemical identification of (R)- and (S)-ibuprofen using residual dipolar couplings, NMR, and modeling.

V. Marathias, G. Tawa, A. Bach, 2007, Chirality.

Treatment Paradigms for Retinal and Macular Diseases Using 3-D Retina Cultures Derived From Human Reporter Pluripotent Stem Cell Lines

A. Swaroop, Wei Zheng, M. Swaroop, 2016, Investigative ophthalmology & visual science.

Identification of Multiple Cryptococcal Fungicidal Drug Targets by Combined Gene Dosing and Drug Affinity Responsive Target Stability Screening

Christina M. Henderson, A. Wang, Wei Zheng, 2016, mBio.

Fungal bis-Naphthopyrones as Inhibitors of Botulinum Neurotoxin Serotype A.

Leonard A. Smith, A. Wallqvist, G. Tawa, 2012, ACS medicinal chemistry letters.

Rapid Countermeasure Discovery against Francisella tularensis Based on a Metabolic Network Reconstruction

Simon Daefler, Ali Navid, Anders Wallqvist, 2013, PloS one.

17-Hydroxy Wortmannin Restores TRAIL's Response by Ameliorating Increased Beclin 1 Level and Autophagy Function in TRAIL-Resistant Colon Cancer Cells

Xin Hu, Wei Zheng, B. Fang, 2019, Molecular Cancer Therapeutics.

Algebraic variational and propagation formalisms for quantal dynamics calculations of electronic‐to‐vibrational, rotational energy transfer and application to the quenching of the 3p state of sodium by hydrogen molecules

D. Truhlar, D. Schwenke, S. L. Mielke, 1994 .

Monte Carlo calculation of interaction energies for van der Waals complexes

P. Whitlock, K. Schmidt, J. W. Moskowitz, 1992 .

Quantum free-energy calculations : a three-dimensional test case

Robert Q Topper, D. Truhlar, G. Tawa, 1992 .

Calculation of the aqueous solvation free energy of the proton

A. Rashin, I. Topol, S. Burt, 1998 .

Transcriptomic profiling in canines and humans reveals cancer specific gene modules and biological mechanisms common to both species

D. Gerhold, G. Sittampalam, J. Braisted, 2021, PLoS Comput. Biol..

A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space

Anders Wallqvist, Narender Singh, Mohamed Diwan M. AbdulHameed, 2012, Journal of Cheminformatics.

Overcoming adaptive therapy resistance in AML by targeting immune response pathways

A. Wang, R. Levine, J. Perentesis, 2019, Science Translational Medicine.

Synthesis and evaluation of Strychnos alkaloids as MDR reversal agents for cancer cell eradication.

A. Wallqvist, S. Chaudhury, M. AbdulHameed, 2014, Bioorganic & medicinal chemistry.

Torin 2 Derivative, NCATS-SM3710, Has Potent Multistage Antimalarial Activity through Inhibition of P. falciparum Phosphatidylinositol 4-Kinase (Pf PI4KIIIβ).

M. Wilkerson, K. Williamson, D. Caridha, 2020, ACS pharmacology & translational science.

Identification of 53 compounds that block Ebola virus-like particle entry via a repurposing screen of approved drugs

Paul Shinn, Wei Zheng, Jennifer Kouznetsova, 2014, Emerging Microbes & Infections.

On the structure and thermodynamics of solvated monoatomic ions using a hybrid solvation model

A. Rashin, I. Topol, S. Burt, 1999 .

3,4-Dihydropyrimido(1,2-a)indol-10(2H)-ones as potent non-peptidic inhibitors of caspase-3.

B. Harrison, A. Robichaud, L. Mosyak, 2009, Bioorganic & medicinal chemistry.

Exploring Polypharmacology Using a ROCS-Based Target Fishing Approach

Anders Wallqvist, Narender Singh, Mohamed Diwan M. AbdulHameed, 2012, J. Chem. Inf. Model..

Design, Synthesis and Biological Evaluation of Quinazolin-4-one Based Hydroxamic Acids as Dual PI3K/HDAC Inhibitors.

A. Simeonov, A. Wang, R. Stone, 2020, Journal of medicinal chemistry.

QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening

Ruifeng Liu, Anders Wallqvist, Narender Singh, 2012, J. Chem. Inf. Model..

2D SMARTCyp Reactivity-Based Site of Metabolism Prediction for Major Drug-Metabolizing Cytochrome P450 Enzymes

Jin Liu, Ruifeng Liu, Anders Wallqvist, 2012, J. Chem. Inf. Model..

Accurate First Principles Calculation of Many-Body Interactions

Paula A. Whitlock, Gregory J. Tawa, Kevin E. Schmidt, 1991, Int. J. High Perform. Comput. Appl..

Reaction field spectral shifts with semiempirical molecular orbital theory

L. Pratt, G. Tawa, R. L. Martin, 1997 .

Characterization of Chemically Induced Liver Injuries Using Gene Co-Expression Modules

Anders Wallqvist, Mohamed Diwan M. AbdulHameed, Gregory J. Tawa, 2014, PloS one.

Locally weighted learning methods for predicting dose-dependent toxicity with application to the human maximum recommended daily dose.

Ruifeng Liu, Anders Wallqvist, Gregory Tawa, 2012, Chemical research in toxicology.

Solvation Free Energy Calculations Using a Continuum Dielectric Model for the Solvent and Gradient-Corrected Density Functional Theory for the Solute

T. Russo, L. Pratt, G. Tawa, 1996 .

Quantum photochemistry. Accurate quantum scattering calculations for an electronically nonadiabatic reaction

D. Truhlar, D. Schwenke, S. L. Mielke, 1995 .

Pharmacological clearance of misfolded rhodopsin for the treatment of RHO‐associated retinitis pigmentosa

Wei Zheng, M. Swaroop, M. Schurdak, 2020, FASEB journal : official publication of the Federation of American Societies for Experimental Biology.

Novel lead structures with both Plasmodium falciparum gametocytocidal and asexual blood stage activity identified from high throughput compound screening

P. Shinn, K. Williamson, Wei Zheng, 2017, Malaria Journal.

Mutation of cysteine 214 in G i1 α subunit abolishes its endogenous GTPase activity

G. Krishnamurthy, G. Tawa, Yuren Wang, 2004 .

Ion channel screening.

James LaRocque, John Dunlop, Gregory Tawa, 2008, Combinatorial chemistry & high throughput screening.

Computation of 3D queries for ROCS based virtual screens

Christine Humblet, Gregory J. Tawa, J. Christian Baber, 2009, J. Comput. Aided Mol. Des..

Identifying Cytochrome P450 Functional Networks and Their Allosteric Regulatory Elements

Jin Liu, A. Wallqvist, G. Tawa, 2013, PloS one.

Calculation of Relative Binding Free Energies of Peptidic Inhibitors to HIV-1 Protease and Its I84V Mutant

J. Erickson, I. Topol, S. Burt, 1998 .

Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.

Alexey V Zakharov, Ruifeng Liu, Anders Wallqvist, 2012, Future medicinal chemistry.

Exploiting large-scale drug-protein interaction information for computational drug repurposing

Jaques Reifman, Ruifeng Liu, Anders Wallqvist, 2014, BMC Bioinformatics.

Quatramer™ encapsulation of dual-targeted PI3-Kδ/HDAC6 inhibitor, HSB-510, suppresses growth of breast cancer.

S. Kharbanda, G. Tawa, N. Mehrotra, 2023, Bioengineering & translational medicine.

Rare disease variant curation from literature: assessing gaps with creatine transport deficiency in focus

Mohammad S. Alodadi, U. Mudunuri, E. Ottinger, 2023, BMC Genomics.

Linear Algebraic Formulation of Reactive Scattering with General Basis Functions

D. Truhlar, D. Schwenke, S. L. Mielke, 1994 .

Conformationally constrained N1-arylsulfonyltryptamine derivatives as 5-HT6 receptor antagonists.

J. Ellingboe, G. Tawa, Guoming Zhang, 2005, Bioorganic & medicinal chemistry letters.

Transcriptional profiling of canine osteosarcoma identifies prognostic gene expression signatures with translational value for humans

Joshua D. Mannheimer, J. Braisted, G. Tawa, 2023, Communications biology.

Charge distributions in water and ion–water clusters

A. Rashin, I. Topol, S. Burt, 2001 .

Synthesis and evaluation of Strychnos alkaloids as MDR reversal agents for cancer cell eradication.

A. Wallqvist, M. AbdulHameed, F. Sharom, 2014, Bioorganic & medicinal chemistry.