List of works - Celia A. Schiffer

A call to arms: Unifying the fight against resistance

article

A cross-reactive human IgA monoclonal antibody blocks SARS-CoV-2 spike-ACE2 interaction

scientific article published on 21 August 2020

APOBEC3s: DNA-editing human cytidine deaminases

scientific article published on 10 July 2019

Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease

scientific article published on 16 January 2020

Citrullination of NF-κB p65 promotes its nuclear localization and TLR-induced expression of IL-1β and TNFα.

scientific article published on June 2017

Collinearity of protease mutations in HIV-1 samples with high-level protease inhibitor class resistance

scientific article published on 19 October 2012

Competition between Ski and CREB-binding protein for binding to Smad proteins in transforming growth factor-beta signaling

scientific article

Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV-1 protease

scientific article

Correction to Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease

scientific article published on 16 April 2019

Crystal Structure of Lysine Sulfonamide Inhibitor Reveals the Displacement of the Conserved Flap Water Molecule in Human Immunodeficiency Virus Type 1 Protease

scientific article

Crystal Structure of the DNA Cytosine Deaminase APOBEC3F: The Catalytically Active and HIV-1 Vif-Binding Domain

scientific article

Crystal structure of APOBEC3A bound to single-stranded DNA reveals structural basis for cytidine deamination and specificity

scientific article

Crystal structure of the APOBEC3G catalytic domain reveals potential oligomerization interfaces

scientific article

Crystal structure of the catalytic domain of HIV-1 restriction factor APOBEC3G in complex with ssDNA.

scientific article published on 25 June 2018

Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design

scientific article

Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning

scientific article published on 30 March 2021

Decomposing the Energetic Impact of Drug-Resistant Mutations: The Example of HIV-1 Protease–DRV Binding ⬇️

scientific article published on January 1, 2012

Decomposing the energetic impact of drug resistant mutations in HIV-1 protease on binding DRV.

scientific article

Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2‘ Ligands in Pseudosymmetric Dipeptide Isosteres

scientific article

Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesis

scientific article

Design, Synthesis, and Biological and Structural Evaluations of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance

scientific article

Discovery of HIV-1 protease inhibitors with picomolar affinities incorporating N-aryl-oxazolidinone-5-carboxamides as novel P2 ligands

scientific article

Drug Design Strategies to Avoid Resistance in Direct-Acting Antivirals and Beyond

scientific article published on 07 January 2021

Drug Resistance Conferred by Mutations Outside the Active Site through Alterations in the Dynamic and Structural Ensemble of HIV-1 Protease

scientific article

Drug Resistance Mutations Alter Dynamics of Inhibitor-Bound HIV-1 Protease.

scientific article

Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding ⬇️

scientific article published on November 17, 2010

Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration

scientific article

Elucidating the Interdependence of Drug Resistance from Combinations of Mutations

scientific article published on 15 September 2017

Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

scientific article

Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease

scientific article published on 01 August 2007

Extreme Entropy–Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease ⬇️

scientific article published on July 2, 2012

First-in-class small molecule inhibitors of the single-strand DNA cytosine deaminase APOBEC3G

scientific article

Genome-scale in vivo CRISPR screen identifies RNLS as a target for beta cell protection in type 1 diabetes

scientific article published on 27 July 2020

HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope

scientific article published on 21 August 2019

HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

scientific article

HIV-1 Protease-Substrate Coevolution in Nelfinavir Resistance

scientific article

Hepatitis C Virus NS3/4A Protease Inhibitors Incorporating Flexible P2 Quinoxalines Target Drug Resistant Viral Variants.

scientific article published on 8 June 2017

Hydration Structure and Dynamics of Inhibitor-Bound HIV-1 Protease.

scientific article published on 23 March 2018

Hydrophobic Core Flexibility Modulates Enzyme Activity in HIV-1 Protease

scientific article

IgA MAb blocks SARS-CoV-2 Spike-ACE2 interaction providing mucosal immunity

scientific article published on 16 May 2020

Influenza virus drug resistance: a time-sampled population genetics perspective

scientific article (publication date: February 2014)

Inhibiting HTLV-1 Protease: A Viable Antiviral Target

scientific article published on 23 February 2021

Insights into interferon regulatory factor activation from the crystal structure of dimeric IRF5

scientific article

Interdependence of Inhibitor Recognition in HIV-1 Protease.

scientific article

Interview with Celia Schiffer

scientific article published in July 2013

Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease

scientific article

Mass spectrometry analysis of HIV-1 Vif reveals an increase in ordered structure upon oligomerization in regions necessary for viral infectivity

scientific article

Modulation of HIV protease flexibility by the T80N mutation

scientific article published on 9 December 2014

Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance

scientific article published on 19 August 2019

Molecular Mechanisms of Viral and Host Cell Substrate Recognition by Hepatitis C Virus NS3/4A Protease ⬇️

scientific article published on April 20, 2011

Molecular and Structural Mechanism of Pan-Genotypic HCV NS3/4A Protease Inhibition by Glecaprevir

scientific article published on 08 January 2020

NMR and MD studies combined to elucidate inhibitor and water interactions of HIV-1 protease and their modulations with resistance mutations

scientific article published on 26 June 2019

Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode

scientific article published on 10 September 2021

Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance

scientific article published on 13 August 2019

Probing Structural Changes among Analogous Inhibitor-Bound Forms of HIV-1 Protease and a Drug-Resistant Mutant in Solution by Nuclear Magnetic Resonance.

scientific article published on 19 February 2018

Promise of advances in simulation methods for protein crystallography: implicit solvent models, time-averaging refinement, and quantum mechanical modeling

scientific article published on 01 January 2003

Quantitative comparison of errors in 15N transverse relaxation rates measured using various CPMG phasing schemes

scientific article (publication date: May 2012)

Quantitative structural analysis of influenza virus by cryo-electron tomography and convolutional neural networks

scientific article published in 2022

Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants

scientific article published on 17 May 2018

REdiii: a pipeline for automated structure solution

scientific article

Replacement of the P1 amino acid of human immunodeficiency virus type 1 Gag processing sites can inhibit or enhance the rate of cleavage by the viral protease

scientific article

Simultaneously Targeting the NS3 Protease and Helicase Activities for More Effective Hepatitis C Virus Therapy

scientific article

Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease

scientific article published on 31 December 2018

Structural Analysis of Human Immunodeficiency Virus Type 1 CRF01_AE Protease in Complex with the Substrate p1-p6

scientific article

Structural Analysis of the Active Site and DNA Binding of Human Cytidine Deaminase APOBEC3B

scientific article published on 11 December 2018

Structural and Thermodynamic Basis of Amprenavir/Darunavir and Atazanavir Resistance in HIV-1 Protease with Mutations at Residue 50 ⬇️

scientific article published on January 30, 2013

Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172

scientific article

Structural and molecular analysis of a protective epitope of Lyme disease antigen OspA and antibody interactions

scientific article

Structural basis of substrate specificity in human cytidine deaminase family APOBEC3s

publication published on 24 June 2021

Structural, kinetic, and thermodynamic studies of specificity designed HIV‐1 protease ⬇️

scientific article published on June 5, 2012

Structure of a phage display-derived variant of human growth hormone complexed to two copies of the extracellular domain of its receptor: evidence for strong structural coupling between receptor binding sites

scientific article

Structure-Based Design, Synthesis, and Structure−Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones ⬇️

scientific article published on November 11, 2010

Substrate Envelope-Designed Potent HIV-1 Protease Inhibitors to Avoid Drug Resistance

scientific article

Substrate shape determines specificity of recognition for HIV-1 protease: analysis of crystal structures of six substrate complexes

scientific article

T cell epitope engineering: an avian H7N9 influenza vaccine strategy for pandemic preparedness and response

scholarly article by Leonard Moise et al published 17 July 2018 in Human Vaccines & Immunotherapeutics

TMC310911, a Novel Human Immunodeficiency Virus Type 1 Protease Inhibitor, Shows In Vitro an Improved Resistance Profile and Higher Genetic Barrier to Resistance Compared with Current Protease Inhibitors

scientific article

Target-Specific Prediction of Ligand Affinity with Structure-Based Interaction Fingerprints

scientific article published on 19 August 2019

The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways

scientific article

The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors

scientific article

Three Residues in HIV-1 Matrix Contribute to Protease Inhibitor Susceptibility and Replication Capacity ⬇️

scientific article published on December 13, 2010

Toward the design of mutation-resistant enzyme inhibitors: further evaluation of the substrate envelope hypothesis

scientific article

Viability of a drug-resistant human immunodeficiency virus type 1 protease variant: structural insights for better antiviral therapy

scientific article

Viral protease inhibitors

scientific article

List of works by Celia A. Schiffer

A call to arms: Unifying the fight against resistance

A cross-reactive human IgA monoclonal antibody blocks SARS-CoV-2 spike-ACE2 interaction

APOBEC3s: DNA-editing human cytidine deaminases

Characterizing Protein-Ligand Binding Using Atomistic Simulation and Machine Learning: Application to Drug Resistance in HIV-1 Protease

Citrullination of NF-κB p65 promotes its nuclear localization and TLR-induced expression of IL-1β and TNFα.

Collinearity of protease mutations in HIV-1 samples with high-level protease inhibitor class resistance

Competition between Ski and CREB-binding protein for binding to Smad proteins in transforming growth factor-beta signaling

Computational design and experimental study of tighter binding peptides to an inactivated mutant of HIV-1 protease

Correction to Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease

Crystal Structure of Lysine Sulfonamide Inhibitor Reveals the Displacement of the Conserved Flap Water Molecule in Human Immunodeficiency Virus Type 1 Protease

Crystal Structure of the DNA Cytosine Deaminase APOBEC3F: The Catalytically Active and HIV-1 Vif-Binding Domain

Crystal structure of APOBEC3A bound to single-stranded DNA reveals structural basis for cytidine deamination and specificity

Crystal structure of the APOBEC3G catalytic domain reveals potential oligomerization interfaces

Crystal structure of the catalytic domain of HIV-1 restriction factor APOBEC3G in complex with ssDNA.

Crystal structures of human CtBP in complex with substrate MTOB reveal active site features useful for inhibitor design

Deciphering Complex Mechanisms of Resistance and Loss of Potency through Coupled Molecular Dynamics and Machine Learning

Decomposing the Energetic Impact of Drug-Resistant Mutations: The Example of HIV-1 Protease–DRV Binding ⬇️

Decomposing the energetic impact of drug resistant mutations in HIV-1 protease on binding DRV.

Design and Synthesis of HIV-1 Protease Inhibitors Incorporating Oxazolidinones as P2/P2‘ Ligands in Pseudosymmetric Dipeptide Isosteres

Design of mutation-resistant HIV protease inhibitors with the substrate envelope hypothesis

Design, Synthesis, and Biological and Structural Evaluations of Novel HIV-1 Protease Inhibitors To Combat Drug Resistance

Discovery of HIV-1 protease inhibitors with picomolar affinities incorporating N-aryl-oxazolidinone-5-carboxamides as novel P2 ligands

Drug Design Strategies to Avoid Resistance in Direct-Acting Antivirals and Beyond

Drug Resistance Conferred by Mutations Outside the Active Site through Alterations in the Dynamic and Structural Ensemble of HIV-1 Protease

Drug Resistance Mutations Alter Dynamics of Inhibitor-Bound HIV-1 Protease.

Drug resistance against HCV NS3/4A inhibitors is defined by the balance of substrate recognition versus inhibitor binding ⬇️

Efficient Computation of Small-Molecule Configurational Binding Entropy and Free Energy Changes by Ensemble Enumeration

Elucidating the Interdependence of Drug Resistance from Combinations of Mutations

Evaluating the Substrate-Envelope Hypothesis: Structural Analysis of Novel HIV-1 Protease Inhibitors Designed To Be Robust against Drug Resistance

Evaluation of the substrate envelope hypothesis for inhibitors of HIV-1 protease

Extreme Entropy–Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease ⬇️

First-in-class small molecule inhibitors of the single-strand DNA cytosine deaminase APOBEC3G

Genome-scale in vivo CRISPR screen identifies RNLS as a target for beta cell protection in type 1 diabetes

HIV-1 Protease Inhibitors Incorporating Stereochemically Defined P2' Ligands To Optimize Hydrogen Bonding in the Substrate Envelope

HIV-1 Protease Inhibitors from Inverse Design in the Substrate Envelope Exhibit Subnanomolar Binding to Drug-Resistant Variants

HIV-1 Protease-Substrate Coevolution in Nelfinavir Resistance

Hepatitis C Virus NS3/4A Protease Inhibitors Incorporating Flexible P2 Quinoxalines Target Drug Resistant Viral Variants.

Hydration Structure and Dynamics of Inhibitor-Bound HIV-1 Protease.

Hydrophobic Core Flexibility Modulates Enzyme Activity in HIV-1 Protease

IgA MAb blocks SARS-CoV-2 Spike-ACE2 interaction providing mucosal immunity

Influenza virus drug resistance: a time-sampled population genetics perspective

Inhibiting HTLV-1 Protease: A Viable Antiviral Target

Insights into interferon regulatory factor activation from the crystal structure of dimeric IRF5

Interdependence of Inhibitor Recognition in HIV-1 Protease.

Interview with Celia Schiffer

Lack of synergy for inhibitors targeting a multi-drug-resistant HIV-1 protease

Mass spectrometry analysis of HIV-1 Vif reveals an increase in ordered structure upon oligomerization in regions necessary for viral infectivity

Modulation of HIV protease flexibility by the T80N mutation

Molecular Determinants of Epistasis in HIV-1 Protease: Elucidating the Interdependence of L89V and L90M Mutations in Resistance

Molecular Mechanisms of Viral and Host Cell Substrate Recognition by Hepatitis C Virus NS3/4A Protease ⬇️

Molecular and Structural Mechanism of Pan-Genotypic HCV NS3/4A Protease Inhibition by Glecaprevir

NMR and MD studies combined to elucidate inhibitor and water interactions of HIV-1 protease and their modulations with resistance mutations

Pan-3C Protease Inhibitor Rupintrivir Binds SARS-CoV-2 Main Protease in a Unique Binding Mode

Picomolar to Micromolar: Elucidating the Role of Distal Mutations in HIV-1 Protease in Conferring Drug Resistance

Probing Structural Changes among Analogous Inhibitor-Bound Forms of HIV-1 Protease and a Drug-Resistant Mutant in Solution by Nuclear Magnetic Resonance.

Promise of advances in simulation methods for protein crystallography: implicit solvent models, time-averaging refinement, and quantum mechanical modeling

Quantitative comparison of errors in 15N transverse relaxation rates measured using various CPMG phasing schemes

Quantitative structural analysis of influenza virus by cryo-electron tomography and convolutional neural networks

Quinoxaline-Based Linear HCV NS3/4A Protease Inhibitors Exhibit Potent Activity against Drug Resistant Variants

REdiii: a pipeline for automated structure solution

Replacement of the P1 amino acid of human immunodeficiency virus type 1 Gag processing sites can inhibit or enhance the rate of cleavage by the viral protease

Simultaneously Targeting the NS3 Protease and Helicase Activities for More Effective Hepatitis C Virus Therapy

Structural Adaptation of Darunavir Analogues against Primary Mutations in HIV-1 Protease

Structural Analysis of Human Immunodeficiency Virus Type 1 CRF01_AE Protease in Complex with the Substrate p1-p6

Structural Analysis of the Active Site and DNA Binding of Human Cytidine Deaminase APOBEC3B

Structural and Thermodynamic Basis of Amprenavir/Darunavir and Atazanavir Resistance in HIV-1 Protease with Mutations at Residue 50 ⬇️

Structural and Thermodynamic Effects of Macrocyclization in HCV NS3/4A Inhibitor MK-5172

Structural and molecular analysis of a protective epitope of Lyme disease antigen OspA and antibody interactions

Structural basis of substrate specificity in human cytidine deaminase family APOBEC3s

Structural, kinetic, and thermodynamic studies of specificity designed HIV‐1 protease ⬇️

Structure of a phage display-derived variant of human growth hormone complexed to two copies of the extracellular domain of its receptor: evidence for strong structural coupling between receptor binding sites

Structure-Based Design, Synthesis, and Structure−Activity Relationship Studies of HIV-1 Protease Inhibitors Incorporating Phenyloxazolidinones ⬇️

Substrate Envelope-Designed Potent HIV-1 Protease Inhibitors to Avoid Drug Resistance

Substrate shape determines specificity of recognition for HIV-1 protease: analysis of crystal structures of six substrate complexes

T cell epitope engineering: an avian H7N9 influenza vaccine strategy for pandemic preparedness and response

TMC310911, a Novel Human Immunodeficiency Virus Type 1 Protease Inhibitor, Shows In Vitro an Improved Resistance Profile and Higher Genetic Barrier to Resistance Compared with Current Protease Inhibitors

Target-Specific Prediction of Ligand Affinity with Structure-Based Interaction Fingerprints

The Effect of Clade-Specific Sequence Polymorphisms on HIV-1 Protease Activity and Inhibitor Resistance Pathways

The Molecular Basis of Drug Resistance against Hepatitis C Virus NS3/4A Protease Inhibitors