review article | Q7318358 |
scholarly article | Q13442814 |
P50 | author | Pedro A Valiente | Q56599893 |
Alejandro Gil-Ley | Q86709485 | ||
Tirso Pons | Q40459651 | ||
P2093 | author name string | Pedro G Pascutti | |
Alejandro Gil L | |||
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Protein-ligand binding free energy estimation using molecular mechanics and continuum electrostatics. Application to HIV-1 protease inhibitors | Q47655078 | ||
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An innovative application of the "flexible" GRID/PCA computational method: study of differences in selectivity between PGAs from Escherichia coli and a Providentia rettgeri mutant. | Q54501737 | ||
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Hemoglobin-degrading plasmepsin II is active as a monomer | Q79240095 | ||
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Improving the Accuracy of the Linear Interaction Energy Method for Solvation Free Energies | Q86855672 | ||
Potencies of human immunodeficiency virus protease inhibitors in vitro against Plasmodium falciparum and in vivo against murine malaria | Q24538763 | ||
Structure and inhibition of plasmepsin II, a hemoglobin-degrading enzyme from Plasmodium falciparum | Q24597864 | ||
Plasmepsin V licenses Plasmodium proteins for export into the host erythrocyte | Q24644157 | ||
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Structures of Ser205 mutant plasmepsin II from Plasmodium falciparum at 1.8 A in complex with the inhibitors rs367 and rs370 | Q27640033 | ||
Novel uncomplexed and complexed structures of plasmepsin II, an aspartic protease from Plasmodium falciparum | Q27640611 | ||
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Crystal Structures of the Histo-Aspartic Protease (HAP) from Plasmodium falciparum | Q27654096 | ||
A Plasmodium falciparum dipeptidyl aminopeptidase I participates in vacuolar hemoglobin degradation | Q27972584 | ||
Expression and characterization of the Plasmodium falciparum haemoglobinase falcipain-3 | Q27973740 | ||
Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine | Q28207735 | ||
Development and validation of a genetic algorithm for flexible docking | Q28236574 | ||
Sequence, expression and modeled structure of an aspartic proteinase from the human malaria parasite Plasmodium falciparum | Q28239261 | ||
Discovery of plasmepsin inhibitors by fragment-based docking and consensus scoring | Q28246329 | ||
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy | Q28251042 | ||
Virtual screening strategies in drug discovery | Q28253252 | ||
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Hemoglobin degradation in the malaria parasite Plasmodium falciparum: an ordered process in a unique organelle | Q28972254 | ||
AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility | Q29547658 | ||
An evolutionary trace method defines binding surfaces common to protein families | Q29615880 | ||
Improved protein-ligand docking using GOLD | Q29616787 | ||
Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening | Q29617343 | ||
Identification and characterization of falcilysin, a metallopeptidase involved in hemoglobin catabolism within the malaria parasite Plasmodium falciparum | Q30042132 | ||
Four plasmepsins are active in the Plasmodium falciparum food vacuole, including a protease with an active-site histidine | Q30042887 | ||
Hemoglobin degradation in the human malaria pathogen Plasmodium falciparum: a catabolic pathway initiated by a specific aspartic protease | Q30045945 | ||
FlexE: efficient molecular docking considering protein structure variations. | Q30328164 | ||
A computational procedure for determining energetically favorable binding sites on biologically important macromolecules | Q30406755 | ||
Potent, low-molecular-weight non-peptide inhibitors of malarial aspartyl protease plasmepsin II. | Q30672366 | ||
Sensitivity of an empirical affinity scoring function to changes in receptor-ligand complex conformations | Q30689339 | ||
Computational analysis of plasmepsin IV bound to an allophenylnorstatine inhibitor. | Q30827566 | ||
Computational modelling of inhibitor binding to human thrombin | Q30982674 | ||
Potent inhibitors of the Plasmodium falciparum enzymes plasmepsin I and II devoid of cathepsin D inhibitory activity | Q31034495 | ||
Structure and mechanism of the pepsin-like family of aspartic peptidases | Q35021899 | ||
Inhibitors of the Plasmodium falciparum parasite aspartic protease plasmepsin II as potential antimalarial agents | Q35100335 | ||
Functional expression of falcipain, a Plasmodium falciparum cysteine proteinase, supports its role as a malarial hemoglobinase. | Q35415207 | ||
Free energy calculations and ligand binding | Q35590736 | ||
Computational approaches to model ligand selectivity in drug design. | Q36384971 | ||
Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go. | Q37014096 | ||
Docking, virtual high throughput screening and in silico fragment-based drug design | Q37296002 | ||
Current status of malaria chemotherapy and the role of pharmacology in antimalarial drug research and development | Q37587440 | ||
Scoring functions and their evaluation methods for protein-ligand docking: recent advances and future directions. | Q37781709 | ||
Building an infrastructure for scientific Grid computing: status and goals of the EGEE project | Q38456632 | ||
The aspartic proteinase from the rodent parasite Plasmodium berghei as a potential model for plasmepsins from the human malaria parasite, Plasmodium falciparum. | Q38526967 | ||
Expression and characterisation of plasmepsin I from Plasmodium falciparum | Q38530094 | ||
Free energy via molecular simulation: applications to chemical and biomolecular systems | Q38648060 | ||
Role of Plasmodium falciparum digestive vacuole plasmepsins in the specificity and antimalarial mode of action of cysteine and aspartic protease inhibitors | Q39947285 | ||
Characterization of events preceding the release of malaria parasite from the host red blood cell | Q40398772 | ||
What determines the van der Waals coefficient beta in the LIE (linear interaction energy) method to estimate binding free energies using molecular dynamics simulations? | Q41607783 | ||
Characterization of native and recombinant falcipain-2, a principal trophozoite cysteine protease and essential hemoglobinase of Plasmodium falciparum | Q41745894 | ||
Cyclic HIV-1 protease inhibitors derived from mannitol: synthesis, inhibitory potencies, and computational predictions of binding affinities. | Q42550712 | ||
New parameterization approaches of the LIE method to improve free energy calculations of PlmII-Inhibitors complexes | Q42908159 | ||
Pyrrolidine derivatives as plasmepsin inhibitors: binding mode analysis assisted by molecular dynamics simulations of a highly flexible protein | Q43180983 | ||
Predicting functional residues in Plasmodium falciparum plasmepsins by combining sequence and structural analysis with molecular dynamics simulations. | Q43480874 | ||
Activity and inhibition of plasmepsin IV, a new aspartic proteinase from the malaria parasite, Plasmodium falciparum | Q43923777 | ||
LUDI: rule-based automatic design of new substituents for enzyme inhibitor leads | Q44114180 | ||
Plasmepsin inhibitors: design, synthesis, inhibitory studies and crystal structure analysis | Q44244370 | ||
LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites | Q44247315 | ||
High-affinity inhibition of a family of Plasmodium falciparum proteases by a designed adaptive inhibitor | Q44511791 | ||
General model for estimation of the inhibition of protein kinases using Monte Carlo simulations | Q44871650 | ||
Ligand binding affinities from MD simulations. | Q31080599 | ||
Trends in virtual combinatorial library design | Q31120448 | ||
C2-symmetric inhibitors of Plasmodium falciparum plasmepsin II: synthesis and theoretical predictions | Q31151933 | ||
Plasmepsin 4, the food vacuole aspartic proteinase found in all Plasmodium spp. infecting man. | Q33193846 | ||
Binding affinity prediction with different force fields: examination of the linear interaction energy method | Q33202843 | ||
Efficient evaluation of binding free energy using continuum electrostatics solvation | Q33208396 | ||
Active-site specificity of digestive aspartic peptidases from the four species of Plasmodium that infect humans using chromogenic combinatorial peptide libraries | Q33211575 | ||
The computer program LUDI: a new method for the de novo design of enzyme inhibitors | Q33214112 | ||
Synthesis of malarial plasmepsin inhibitors and prediction of binding modes by molecular dynamics simulations | Q33223342 | ||
Macrocyclic inhibitors of the malarial aspartic proteases plasmepsin I, II, and IV. | Q33227803 | ||
Virtual ligand screening: strategies, perspectives and limitations | Q33247681 | ||
Plasmepsins as potential targets for new antimalarial therapy | Q33250030 | ||
The potential of P1 site alterations in peptidomimetic protease inhibitors as suggested by virtual screening and explored by the use of C-C-coupling reagents | Q33253061 | ||
Inhibitor binding to the plasmepsin IV aspartic protease from Plasmodium falciparum | Q33255678 | ||
Design of new plasmepsin inhibitors: a virtual high throughput screening approach on the EGEE grid | Q33295426 | ||
WISDOM-II: screening against multiple targets implicated in malaria using computational grid infrastructures | Q33437882 | ||
alpha-Substituted norstatines as the transition-state mimic in inhibitors of multiple digestive vacuole malaria aspartic proteases | Q33487551 | ||
Library screening by fragment-based docking | Q33498543 | ||
Identification of inhibitors for putative malaria drug targets among novel antimalarial compounds | Q33682916 | ||
New class of small nonpeptidyl compounds blocks Plasmodium falciparum development in vitro by inhibiting plasmepsins | Q33982942 | ||
Order and specificity of the Plasmodium falciparum hemoglobin degradation pathway | Q34139669 | ||
A geometric approach to macromolecule-ligand interactions | Q34280176 | ||
A method to predict functional residues in proteins | Q34310572 | ||
Molecular characterization and inhibition of a Plasmodium falciparum aspartic hemoglobinase. | Q34350086 | ||
Docking and scoring in virtual screening for drug discovery: methods and applications | Q34364227 | ||
Computer-based de novo design of drug-like molecules | Q34438895 | ||
Plasmodium falciparum, P. vivax, and P. malariae: a comparison of the active site properties of plasmepsins cloned and expressed from three different species of the malaria parasite | Q34446519 | ||
Designing non-peptide peptidomimetics in the 21st century: inhibitors targeting conformational ensembles. | Q34503862 | ||
The linear interaction energy method for predicting ligand binding free energies | Q34506720 | ||
Plasmodium falciparum cysteine protease falcipain-1 is not essential in erythrocytic stage malaria parasites | Q34514862 | ||
Further development and validation of empirical scoring functions for structure-based binding affinity prediction | Q34526566 | ||
Aspartic proteases of Plasmodium falciparum and other parasitic protozoa as drug targets. | Q34548661 | ||
Plasmodium falciparum ensures its amino acid supply with multiple acquisition pathways and redundant proteolytic enzyme systems | Q34645537 | ||
The integration of genomic and structural information in the development of high affinity plasmepsin inhibitors | Q34999498 | ||
P275 | copyright license | Creative Commons Attribution 3.0 Unported | Q14947546 |
P6216 | copyright status | copyrighted | Q50423863 |
P304 | page(s) | 657483 | |
P577 | publication date | 2011-07-03 | |
P1433 | published in | Journal of Tropical Medicine | Q26842862 |
P1476 | title | Computational perspectives into plasmepsins structure-function relationship: implications to inhibitors design | |
P478 | volume | 2011 |
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