List of works - David K. Chalmers

(+)-Fluorenylethylchloroformate (FLEC)--improved synthesis for application in chiral analysis and peptidomimetic synthesis

scientific article published in April 2013

2-Ethoxybenzoxazole as a bioisosteric replacement of an ethyl benzoate group in a human rhinovirus (HRV) capsid binder

scientific article

2-aminothienopyridazines as novel adenosine A1 receptor allosteric modulators and antagonists.

scientific article

A Cyclic Peptide Inhibitor of the iNOS-SPSB Protein-Protein Interaction as a Potential Anti-Infective Agent

scientific article published on 18 September 2018

A Nonionic Polyethylene Oxide (PEO) Surfactant Model: Experimental and Molecular Dynamics Studies of Kolliphor EL

scientific article published on 28 November 2018

A chemogenomic analysis of ionization constants--implications for drug discovery

scientific article

A potent cyclic peptide targeting SPSB2 protein as a potential anti-infective agent

scientific article published on 06 August 2014

A three-dimensional model of the human immunodeficiency virus type 1 integration complex

scientific article

An orally bioavailable oxime ether capsid binder with potent activity against human rhinovirus

scientific article published in July 2003

Backbone and side chain 1H, 15N and 13C assignments for the oxidised and reduced forms of the oxidoreductase protein DsbA from Staphylococcus aureus.

scientific article published on 20 November 2009

Beta amino acid-modified and fluorescently labelled kisspeptin analogues with potent KISS1R activity.

scientific article published in June 2016

Computational Models of the Gastrointestinal Environment. 1. The Effect of Digestion on the Phase Behavior of Intestinal Fluids.

scientific article

Computational Models of the Gastrointestinal Environment. 2. Phase Behavior and Drug Solubilization Capacity of a Type I Lipid-Based Drug Formulation after Digestion.

scientific article

Computational Models of the Intestinal Environment. 3. The Impact of Cholesterol Content and pH on Mixed Micelle Colloids.

scientific article

Conformational Analysis of Drug Molecules: A Practical Exercise in the Medicinal Chemistry Course

Controlled Construction of Cyclic d / l Peptide Nanorods

scientific article published on 05 December 2018

Corrigendum: Fragment-Based Design of Ligands Targeting a Novel Site on the Integrase Enzyme of Human Immunodeficiency Virus 1

scholarly article published in ChemMedChem

Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site

scientific article

Crystal structure of the α<sub>1B</sub>-adrenergic receptor reveals molecular determinants of selective ligand recognition

scientific article published on 19 January 2022

Cyclic Hexapeptide Mimics of the LEDGF Integrase Recognition Loop in Complex with HIV-1 Integrase

article

Design, Synthesis, and Biological Evaluation of Tetra-Substituted Thiophenes as Inhibitors of p38α MAPK.

scientific article

Design, Synthesis, and Characterization of Cyclic Peptidomimetics of the Inducible Nitric Oxide Synthase Binding Epitope That Disrupt the Protein-Protein Interaction Involving SPRY Domain-Containing Suppressor of Cytokine Signaling Box Protein (SPSB

scientific article published on 23 May 2016

Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data

scientific article

Digestion of phospholipids after secretion of bile into the duodenum changes the phase behavior of bile components.

scientific article published on 16 July 2014

Fragment Based Strategies for Discovery of Novel HIV-1 Reverse Transcriptase and Integrase Inhibitors

scientific article published on September 2015

Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1

scientific article

Free Energy Methods in Drug Design: Prospects of "Alchemical Perturbation" in Medicinal Chemistry.

scientific article published on 26 July 2017

Glyceride lipid formulations: molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients

scientific article published on 3 October 2013

Homology Modeling and Docking Evaluation of Human Muscarinic Acetylcholine Receptors

Homology modeling and docking evaluation of aminergic G protein-coupled receptors

scientific article published in April 2010

Homology modeling of human muscarinic acetylcholine receptors

scientific article

How kanamycin A interacts with bacterial and mammalian mimetic membranes

scientific article

Identification of mechanistically distinct inhibitors of HIV-1 reverse transcriptase through fragment screening.

scientific article published on 18 May 2015

Improvement in the Predicted Partitioning of Alcohol and Polyethylene Oxide Groups Between Water and Octanol (logP) in Molecular Dynamics Simulations

scientific article published on 20 November 2018

Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine D2 and D3 Receptors.

scientific article published on 2 February 2016

Location of Solvated Probe Molecules within Non-Ionic Surfactant Micelles using Molecular Dynamics

scientific article published on 03 November 2018

Models for the binding of amiodarone to the thyroid hormone receptor

scientific article published on 01 February 1992

Molecular Dynamics of Poly(l-lysine) Dendrimers with Naphthalene Disulfonate Caps

article

Molecular Dynamics of Variegated Polyamide Dendrimers

article

Parallel and antiparallel cyclic d/l peptide nanotubes.

scientific article

Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?

scientific article

Polymeric Precipitation Inhibitors Promote Fenofibrate Supersaturation and Enhance Drug Absorption from a Type IV Lipid-Based Formulation.

scientific article published on 16 April 2018

Probing the fibrate binding specificity of rat liver fatty acid binding protein.

scientific article published in September 2009

Production of metabolites of the anti-cancer drug noscapine using a P450BM3 mutant library

scientific article published on 24 August 2019

Propargyloxyproline Regio- and Stereoisomers for Click-Conjugation of Peptides: Synthesis and Application in Linear and Cyclic Peptides

article

Quantum chemical study of the intermediate complex required for iron-mediated reactivity and antimalarial activity of dispiro-1,2,4-trioxolanes

scientific article published on 9 July 2008

Redox-stable cyclic peptide inhibitors of the SPSB2-iNOS interaction

scientific article

Structural and functional characterisation of a novel peptide from the Australian sea anemone Actinia tenebrosa

scientific article published on 11 July 2019

Structure and activity of contryphan-Vc2: Importance of the d-amino acid residue.

scientific article published on 16 February 2017

Structure and dynamics of glyceride lipid formulations, with propylene glycol and water

scientific article published in March 2009

Structure-Activity Studies of β-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction

scientific article

Synthesis and Pharmacological Evaluation of 4-Iminothiazolidinones for Inhibition of PI3 Kinase

scientific article published on January 2012

The Acid/Base Profile of the Human Metabolome and Natural Products

scientific article published on 15 May 2013

The Dotted Cap Notation: A concise notation for describing variegated dendrimers

article by Benjamin P. Roberts et al published 2008 in New Journal of Chemistry

The binding interaction of synthetic ozonide antimalarials with natural and modified beta-cyclodextrins

scientific article published in January 2006

The influence and manipulation of acid/base properties in drug discovery

scientific article published on 26 April 2018

The significance of acid/base properties in drug discovery

scientific article published on January 2013

Thiazolidinedione-based PI3Kα inhibitors: an analysis of biochemical and virtual screening methods

scientific article

Toward activated homology models of the human M1 muscarinic acetylcholine receptor

scientific article published on 25 February 2014

Using molecular dynamics to study liquid phase behavior: simulations of the ternary sodium laurate/sodium oleate/water system

scientific article published on 26 August 2011

List of works by David K. Chalmers

(+)-Fluorenylethylchloroformate (FLEC)--improved synthesis for application in chiral analysis and peptidomimetic synthesis

2-Ethoxybenzoxazole as a bioisosteric replacement of an ethyl benzoate group in a human rhinovirus (HRV) capsid binder

2-aminothienopyridazines as novel adenosine A1 receptor allosteric modulators and antagonists.

A Cyclic Peptide Inhibitor of the iNOS-SPSB Protein-Protein Interaction as a Potential Anti-Infective Agent

A Nonionic Polyethylene Oxide (PEO) Surfactant Model: Experimental and Molecular Dynamics Studies of Kolliphor EL

A chemogenomic analysis of ionization constants--implications for drug discovery

A potent cyclic peptide targeting SPSB2 protein as a potential anti-infective agent

A three-dimensional model of the human immunodeficiency virus type 1 integration complex

An orally bioavailable oxime ether capsid binder with potent activity against human rhinovirus

Backbone and side chain 1H, 15N and 13C assignments for the oxidised and reduced forms of the oxidoreductase protein DsbA from Staphylococcus aureus.

Beta amino acid-modified and fluorescently labelled kisspeptin analogues with potent KISS1R activity.

Computational Models of the Gastrointestinal Environment. 1. The Effect of Digestion on the Phase Behavior of Intestinal Fluids.

Computational Models of the Gastrointestinal Environment. 2. Phase Behavior and Drug Solubilization Capacity of a Type I Lipid-Based Drug Formulation after Digestion.

Computational Models of the Intestinal Environment. 3. The Impact of Cholesterol Content and pH on Mixed Micelle Colloids.

Conformational Analysis of Drug Molecules: A Practical Exercise in the Medicinal Chemistry Course

Controlled Construction of Cyclic d / l Peptide Nanorods

Corrigendum: Fragment-Based Design of Ligands Targeting a Novel Site on the Integrase Enzyme of Human Immunodeficiency Virus 1

Crystal structure of the HIV-1 integrase core domain in complex with sucrose reveals details of an allosteric inhibitory binding site

Crystal structure of the α<sub>1B</sub>-adrenergic receptor reveals molecular determinants of selective ligand recognition

Cyclic Hexapeptide Mimics of the LEDGF Integrase Recognition Loop in Complex with HIV-1 Integrase

Design, Synthesis, and Biological Evaluation of Tetra-Substituted Thiophenes as Inhibitors of p38α MAPK.

Design, Synthesis, and Characterization of Cyclic Peptidomimetics of the Inducible Nitric Oxide Synthase Binding Epitope That Disrupt the Protein-Protein Interaction Involving SPRY Domain-Containing Suppressor of Cytokine Signaling Box Protein (SPSB

Determination of ligand binding modes in weak protein-ligand complexes using sparse NMR data

Digestion of phospholipids after secretion of bile into the duodenum changes the phase behavior of bile components.

Fragment Based Strategies for Discovery of Novel HIV-1 Reverse Transcriptase and Integrase Inhibitors

Fragment-based design of ligands targeting a novel site on the integrase enzyme of human immunodeficiency virus 1

Free Energy Methods in Drug Design: Prospects of "Alchemical Perturbation" in Medicinal Chemistry.

Glyceride lipid formulations: molecular dynamics modeling of phase behavior during dispersion and molecular interactions between drugs and excipients

Homology Modeling and Docking Evaluation of Human Muscarinic Acetylcholine Receptors

Homology modeling and docking evaluation of aminergic G protein-coupled receptors

Homology modeling of human muscarinic acetylcholine receptors

How kanamycin A interacts with bacterial and mammalian mimetic membranes

Identification of mechanistically distinct inhibitors of HIV-1 reverse transcriptase through fragment screening.

Improvement in the Predicted Partitioning of Alcohol and Polyethylene Oxide Groups Between Water and Octanol (logP) in Molecular Dynamics Simulations

Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine D2 and D3 Receptors.

Location of Solvated Probe Molecules within Non-Ionic Surfactant Micelles using Molecular Dynamics

Models for the binding of amiodarone to the thyroid hormone receptor

Molecular Dynamics of Poly(l-lysine) Dendrimers with Naphthalene Disulfonate Caps

Molecular Dynamics of Variegated Polyamide Dendrimers

Parallel and antiparallel cyclic d/l peptide nanotubes.

Parallel screening of low molecular weight fragment libraries: do differences in methodology affect hit identification?

Polymeric Precipitation Inhibitors Promote Fenofibrate Supersaturation and Enhance Drug Absorption from a Type IV Lipid-Based Formulation.

Probing the fibrate binding specificity of rat liver fatty acid binding protein.

Production of metabolites of the anti-cancer drug noscapine using a P450BM3 mutant library

Propargyloxyproline Regio- and Stereoisomers for Click-Conjugation of Peptides: Synthesis and Application in Linear and Cyclic Peptides

Quantum chemical study of the intermediate complex required for iron-mediated reactivity and antimalarial activity of dispiro-1,2,4-trioxolanes

Redox-stable cyclic peptide inhibitors of the SPSB2-iNOS interaction

Structural and functional characterisation of a novel peptide from the Australian sea anemone Actinia tenebrosa

Structure and activity of contryphan-Vc2: Importance of the d-amino acid residue.

Structure and dynamics of glyceride lipid formulations, with propylene glycol and water

Structure-Activity Studies of β-Hairpin Peptide Inhibitors of the Plasmodium falciparum AMA1-RON2 Interaction

Synthesis and Pharmacological Evaluation of 4-Iminothiazolidinones for Inhibition of PI3 Kinase

The Acid/Base Profile of the Human Metabolome and Natural Products

The Dotted Cap Notation: A concise notation for describing variegated dendrimers

The binding interaction of synthetic ozonide antimalarials with natural and modified beta-cyclodextrins

The influence and manipulation of acid/base properties in drug discovery

The significance of acid/base properties in drug discovery

Thiazolidinedione-based PI3Kα inhibitors: an analysis of biochemical and virtual screening methods

Toward activated homology models of the human M1 muscarinic acetylcholine receptor

Using molecular dynamics to study liquid phase behavior: simulations of the ternary sodium laurate/sodium oleate/water system

Using the β2-Adrenoceptor for Structure-Based Drug Design