Molecular dynamics simulations of the free and inhibitor-bound cruzain systems in aqueous solvent: insights on the inhibition mechanism in acidic pH

Prophylactic and therapeutic DNA vaccines against Chagas disease

(2015) Minerva Arce-Fonseca et al.   Parasites & Vectors

Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors

(2014) Jens Kunze et al.   Journal of Chemical Information and Modeling

Synthesis, Biological Evaluation, and Structure–Activity Relationships of Potent Noncovalent and Nonpeptidic Cruzain Inhibitors as Anti-Trypanosoma cruzi Agents

(2014) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

ORC1/CDC6 and MCM7 distinct associate with chromatin through Trypanosoma cruzi life cycle

(2014) Simone Calderano et al.   MOLECULAR AND BIOCHEMICAL PARASITOLOGY

Proline Modulates the Trypanosoma cruzi Resistance to Reactive Oxygen Species and Drugs through a Novel D, L-Proline Transporter

(2014) Melisa Sayé et al.   PLoS One

Comparative Molecular Dynamics Simulation of Hepatitis C Virus NS3/4A Protease (Genotypes 1b, 3a and 4a) Predicts Conformational Instability of the Catalytic Triad in Drug Resistant Strains

(2014) Mitchell Kramer et al.   PLoS One

Structural and Functional Analysis of a Platelet-Activating Lysophosphatidylcholine of Trypanosoma cruzi

(2014) Felipe Gazos-Lopes et al.   PLoS Neglected Tropical Diseases

Molecular Modeling and Docking Application to Evaluate Cruzain Inhibitory Activity by Chalcones and Hydrazides

(2013) Drielli Vital et al.   Letters in Drug Design & Discovery

Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay

(2013) Helton J. Wiggers et al.   PLoS Neglected Tropical Diseases

Mapping Inhibitor Binding Modes on an Active Cysteine Protease via Nuclear Magnetic Resonance Spectroscopy

(2012) Gregory M. Lee et al.   BIOCHEMISTRY

Novel Cruzain Inhibitors for the Treatment of Chagas’ Disease

(2012) Kathleen E Rogers et al.   Chemical Biology & Drug Design

CONFORMATIONAL DYNAMICS OF HIV-1 PROTEASE: A COMPARATIVE MOLECULAR DYNAMICS SIMULATION STUDY WITH MULTIPLE AMBER FORCE FIELDS

(2012) BISWA RANJAN MEHER et al.   Journal of Bioinformatics and Computational Biology

Comparison of SARS and NL63 Papain-Like Protease Binding Sites and Binding Site Dynamics: Inhibitor Design Implications

(2011) Rima Chaudhuri et al.   JOURNAL OF MOLECULAR BIOLOGY

Dynamical behaviour of the human β1-adrenoceptor under agonist binding

(2011) Lucas V.B. Hoelz et al.   MOLECULAR SIMULATION

The role of helices 5 and 6 on the human β1-adrenoceptor activation mechanism

(2011) Lucas V.B. Hoelz et al.   MOLECULAR SIMULATION

R.E.D. Server: a web service for deriving RESP and ESP charges and building force field libraries for new molecules and molecular fragments

(2011) Enguerran Vanquelef et al.   NUCLEIC ACIDS RESEARCH

Graphical analysis of pH-dependent properties of proteins predicted using PROPKA

(2011) Michał Rostkowski et al.   BMC STRUCTURAL BIOLOGY

Mechanisms of Macromolecular Protease Inhibitors

(2010) Christopher J. Farady  et al.   CHEMBIOCHEM

Chagas disease 101

(2010) Julie Clayton   NATURE

Computational Identification of Uncharacterized Cruzain Binding Sites

(2010) Jacob D. Durrant et al.   PLoS Neglected Tropical Diseases

Cruzipain, the Major Cysteine Protease of Trypanosoma cruzi: A Sulfated Glycoprotein Antigen as Relevant Candidate for Vaccine Development and Drug Target. A Review

(2009) Vilma Duschak et al.   CURRENT MEDICINAL CHEMISTRY

Reconciling the lock-and-key and dynamic views of canonical serine protease inhibitor action

(2009) Zoltán Gáspári et al.   FEBS LETTERS

Development of protease inhibitors for protozoan infections

(2008) James H McKerrow et al.   CURRENT OPINION IN INFECTIOUS DISEASES

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

MKTOP: a program for automatic construction of molecular topologies

(2008) André A. S. T. Ribeiro et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

A noncovalent class of papain-like protease/deubiquitinase inhibitors blocks SARS virus replication

(2008) K. Ratia et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Ligand-Stabilized Conformational States of Human β2 Adrenergic Receptor: Insight into G-Protein-Coupled Receptor Activation

(2007) Supriyo Bhattacharya et al.   BIOPHYSICAL JOURNAL