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N. Foloppe · SciRah

Researcher profile · Semantic Scholar

N. Foloppe

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N. Foloppe — researcher profile on SciRah

h-index: 38
Works: 79
Citations: 7,519

Most-cited papers

Development and current status of the CHARMM force field for nucleic acids
Alexander D. MacKerell, N. Banavali, N. Foloppe
2000Biopolymers991 citations
Semantic Scholar
All‐atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
N. Foloppe, Alexander D. MacKerell
2000933 citations
Semantic Scholar
All-atom empirical force field for nucleic acids: I. Parameter optimization based on small molecule and condensed phase macromolecular target data
N. Foloppe, Alexander D. MacKerell
2000Journal of Computational Chemistry578 citations
Semantic Scholar
rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids
Sergio Ruiz-Carmona, Daniel Alvarez-Garcia, N. Foloppe, A. Beatriz Garmendia-Doval +5 more
2014PLoS Comput. Biol.577 citations Open access
Semantic Scholar
Optimization of the CHARMM additive force field for DNA: Improved treatment of the BI/BII conformational equilibrium
K. Hart, N. Foloppe, C. M. Baker, Elizabeth J. Denning +2 more
2012Journal of Chemical Theory and Computation552 citations Open access
Semantic Scholar
Identification of chemically diverse Chk1 inhibitors by receptor-based virtual screening.
N. Foloppe, L. Fisher, R. Howes, Andrew Potter +2 more
2006Bioorganic & Medicinal Chemistry331 citations Open access
Semantic Scholar
Novel adenosine-derived inhibitors of 70 kDa heat shock protein, discovered through structure-based design.
D. S. Williamson, Jenifer Borgognoni, A. Clay, Zoe Daniels +15 more
2009Journal of Medicinal Chemistry233 citations Open access
Semantic Scholar
Understanding the pK a of Redox Cysteines: The Key Role of Hydrogen Bonding
G. Roos, N. Foloppe, J. Messens
2013Antioxidants and Redox Signaling231 citations
Semantic Scholar
Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discovery
Valère Lounnas, T. Ritschel, J. Kelder, R. McGuire +2 more
2013Computational and Structural Biotechnology Journal207 citations Open access
Semantic Scholar
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
I. Chen, N. Foloppe
2010Journal of Chemical Information and Modeling187 citations
Semantic Scholar
Quantum Mechanics/Molecular Mechanics Modeling of Regioselectivity of Drug Metabolism in Cytochrome P450 2C9
R. Lonsdale, Kerensa T. Houghton, J. Żurek, Christine M. Bathelt +4 more
2013Journal of the American Chemical Society142 citations Open access
Semantic Scholar
Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues
S. Sharp, C. Prodromou, K. Boxall, M. Powers +24 more
2007Molecular Cancer Therapeutics130 citations Open access
Semantic Scholar
Drug-like Annotation and Duplicate Analysis of a 23-Supplier Chemical Database Totalling 2.7 Million Compounds
N. Baurin, Richard T. Baker, C. Richardson, I. Chen +8 more
2004Journal of Chemical Information and Modeling109 citations
Semantic Scholar
Conformational Sampling of Druglike Molecules with MOE and Catalyst: Implications for Pharmacophore Modeling and Virtual Screening
I. Chen, N. Foloppe
2008Journal of Chemical Information and Modeling105 citations
Semantic Scholar
Structure, dynamics and electrostatics of the active site of glutaredoxin 3 from Escherichia coli: comparison with functionally related proteins.
N. Foloppe, Johan Sagemark, Kerstin Nordstrand, K. Berndt +1 more
2001Journal of Molecular Biology101 citations
Semantic Scholar
Intrinsic conformational properties of deoxyribonucleosides: implicated role for cytosine in the equilibrium among the A, B, and Z forms of DNA.
N. Foloppe, Alexander D. MacKerell
1999Biophysical Journal101 citations Open access
Semantic Scholar
Structure-based design of novel Chk1 inhibitors: insights into hydrogen bonding and protein-ligand affinity.
N. Foloppe, L. Fisher, R. Howes, Peter Kierstan +3 more
2005Journal of Medicinal Chemistry95 citations Open access
Semantic Scholar
Quantification of DNA BI/BII backbone states in solution. Implications for DNA overall structure and recognition.
B. Heddi, N. Foloppe, N. Bouchemal, E. Hantz +1 more
2006Journal of the American Chemical Society94 citations
Semantic Scholar
Intrinsic flexibility of B-DNA: the experimental TRX scale
B. Heddi, C. Oguey, C. Lavelle, N. Foloppe +1 more
2009Nucleic Acids Research90 citations Open access
Semantic Scholar
Mycoredoxin‐1 is one of the missing links in the oxidative stress defence mechanism of Mycobacteria
K. Van Laer, L. Buts, N. Foloppe, D. Vertommen +8 more
2012Molecular Microbiology89 citations Open access
Semantic Scholar
Intrinsic conformational energetics associated with the glycosyl torsion in DNA: a quantum mechanical study.
N. Foloppe, B. Hartmann, L. Nilsson, Alexander D. MacKerell
2002Biophysical Journal85 citations Open access
Semantic Scholar
Understanding the Sequence-Dependence of DNA Groove Dimensions: Implications for DNA Interactions
C. Oguey, N. Foloppe, B. Hartmann
2010PLoS ONE82 citations Open access
Semantic Scholar
Tackling the conformational sampling of larger flexible compounds and macrocycles in pharmacology and drug discovery.
I. Chen, N. Foloppe
2013Bioorganic & Medicinal Chemistry81 citations
Semantic Scholar
How Thioredoxin Dissociates Its Mixed Disulfide
G. Roos, N. Foloppe, K. Van Laer, L. Wyns +3 more
2009PLoS Comput. Biol.74 citations Open access
Semantic Scholar
Rigorous Free Energy Calculations in Structure‐Based Drug Design
J. Michel, N. Foloppe, J. Essex
2010Molecular Informatics73 citations
Semantic Scholar
Towards the discovery of drug-like RNA ligands?
N. Foloppe, N. Matassova, F. Aboul-ela
2006Drug Discovery Today70 citations
Semantic Scholar
The glutaredoxin -C-P-Y-C- motif: influence of peripheral residues.
N. Foloppe, L. Nilsson
2004Structure69 citations Open access
Semantic Scholar
New insights into the structure of abasic DNA from molecular dynamics simulations
D. Barsky, N. Foloppe, Sarah Ahmadia, D. Wilson +1 more
2000Nucleic Acids Res.67 citations Open access
Semantic Scholar
Conformational sampling and energetics of drug-like molecules.
N. Foloppe, I. Chen
2009Current Medicinal Chemistry63 citations
Semantic Scholar
Conformational Properties of the Deoxyribose and Ribose Moieties of Nucleic Acids: A Quantum Mechanical Study
N. Foloppe, Alexander D. MacKerell
199860 citations
Semantic Scholar
A structure-based strategy to identify new molecular scaffolds targeting the bacterial ribosomal A-site.
N. Foloppe, I. Chen, B. Davis, Adam Hold +2 more
2004Bioorganic & Medicinal Chemistry56 citations
Semantic Scholar
The bacterial ribosome, a promising focus for structure-based drug design.
D. Knowles, N. Foloppe, N. Matassova, A. Murchie
2002Current opinion in pharmacology (Print)56 citations
Semantic Scholar
Toward a full characterization of nucleic acid components in aqueous solution: simulations of nucleosides.
N. Foloppe, L. Nilsson
2005Journal of Physical Chemistry B55 citations
Semantic Scholar
Identification of a buried pocket for potent and selective inhibition of Chk1: prediction and verification.
N. Foloppe, L. Fisher, G. Francis, R. Howes +2 more
2005Bioorganic & Medicinal Chemistry50 citations Open access
Semantic Scholar
Ab initio conformational analysis of nucleic acid components: Intrinsic energetic contributions to nucleic acid structure and dynamics
N. Foloppe, L. Nilsson, Alexander D. MacKerell
2001Biopolymers49 citations
Semantic Scholar
Identification of novel, in vivo active Chk1 inhibitors utilizing structure guided drug design
A. Massey, S. Stokes, Helen L. Browne, N. Foloppe +9 more
2015OncoTarget41 citations Open access
Semantic Scholar
Targeting conserved water molecules: design of 4-aryl-5-cyanopyrrolo[2,3-d]pyrimidine Hsp90 inhibitors using fragment-based screening and structure-based optimization.
N. Davies, Helen L. Browne, B. Davis, M. Drysdale +24 more
2012Bioorganic & Medicinal Chemistry41 citations Open access
Semantic Scholar
The DNA structure responds differently to physiological concentrations of K(+) or Na(+).
B. Heddi, N. Foloppe, E. Hantz, B. Hartmann
2007Journal of Molecular Biology40 citations
Semantic Scholar
Importance of accurate DNA structures in solution: the Jun-Fos model.
B. Heddi, N. Foloppe, C. Oguey, B. Hartmann
2008Journal of Molecular Biology38 citations
Semantic Scholar
Fragment-Derived Selective Inhibitors of Dual-Specificity Kinases DYRK1A and DYRK1B.
David Lee Walmsley, J. Murray, P. Dokurno, A. Massey +12 more
2021Journal of Medicinal Chemistry35 citations Open access
Semantic Scholar
Mechanisms of reaction in cytochrome P450: Hydroxylation of camphor in P450cam.
J. Żurek, N. Foloppe, J. Harvey, A. Mulholland
2006Organic and biomolecular chemistry35 citations
Semantic Scholar
Stabilization of the catalytic thiolate in a mammalian glutaredoxin: structure, dynamics and electrostatics of reduced pig glutaredoxin and its mutants.
N. Foloppe, L. Nilsson
2007Journal of Molecular Biology30 citations
Semantic Scholar
Structure-Guided Discovery of Potent and Selective DYRK1A Inhibitors.
C. Wéber, Melinda Sipos, A. Paczal, B. Bálint +14 more
2021Journal of Medicinal Chemistry28 citations Open access
Semantic Scholar
Towards understanding the unbound state of drug compounds: Implications for the intramolecular reorganization energy upon binding.
N. Foloppe, I. Chen
2016Bioorganic & Medicinal Chemistry28 citations
Semantic Scholar
Is conformational sampling of drug‐like molecules a solved problem?
I. Chen, N. Foloppe
201128 citations
Semantic Scholar
The benefits of constructing leads from fragment hits.
N. Foloppe
2011Future Medicinal Chemistry26 citations
Semantic Scholar
Simulations Meet Experiment to Reveal New Insights into DNA Intrinsic Mechanics
Akli Ben Imeddourene, A. Elbahnsi, Marc Guéroult, C. Oguey +2 more
2015PLoS Comput. Biol.24 citations Open access
Semantic Scholar
Virtual Screening, Selection and Development of a Benzindolone Structural Scaffold for Inhibition of Lumazine Synthase
A. Talukdar, E. Morgunova, J. Duan, W. Meining +7 more
2010Bioorganic & Medicinal Chemistry23 citations Open access
Semantic Scholar
Discovery and functional evaluation of diverse novel human CB(1) receptor ligands.
N. Foloppe, K. Benwell, Teresa D. Brooks, G. Kennett +3 more
2009Bioorganic & Medicinal Chemistry Letters23 citations Open access
Semantic Scholar
DNA structures from phosphate chemical shifts
J. Abi-Ghanem, B. Heddi, N. Foloppe, B. Hartmann
2009Nucleic Acids Research23 citations Open access
Semantic Scholar

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