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Extending the Applicability of the Nonlinear Poisson−Boltzmann Equation: Multiple Dielectric Constants and Multivalent Ions
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Outgoing claims: the papers this work cites, builds on, or argues with.
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inferred← citeshttps://doi.org/10.1007/s00894-016-3019-8openalex-snapshot
Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities
inferred← citeshttps://doi.org/10.1007/s00894-017-3262-7openalex-snapshot
Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes
inferred← citeshttps://doi.org/10.1007/s00894-017-3314-zopenalex-snapshot
Gaining insight into crizotinib resistance mechanisms caused by L2026M and G2032R mutations in ROS1 via molecular dynamics simulations and free-energy calculations
inferred← citeshttps://doi.org/10.1007/s00894-017-3324-xopenalex-snapshot
Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase
inferred← citeshttps://doi.org/10.1007/s00894-017-3456-zopenalex-snapshot
Rational redesign of a cation···π···π stacking at cardiovascular Fbw7–Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction
inferred← citeshttps://doi.org/10.1007/s00894-018-3893-3openalex-snapshot
Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy
inferred← citeshttps://doi.org/10.1007/s10543-007-0145-9openalex-snapshot
A new minimization protocol for solving nonlinear Poisson–Boltzmann mortar finite element equation
inferred← citeshttps://doi.org/10.1007/s10543-011-0329-1openalex-snapshot
A new boundary integral equation for molecular electrostatics with charges over whole space
inferred← citeshttps://doi.org/10.1007/s10822-008-9238-zopenalex-snapshot
An improved method to predict the entropy term with the MM/PBSA approach
inferred← citeshttps://doi.org/10.1007/s10822-008-9256-xopenalex-snapshot
Drug-resistant molecular mechanism of CRF01_AE HIV-1 protease due to V82F mutation
inferred← citeshttps://doi.org/10.1007/s10822-009-9271-6openalex-snapshot
How accurate are continuum solvation models for drug-like molecules?
inferred← citeshttps://doi.org/10.1007/s10822-011-9474-5openalex-snapshot
Characterization of PDZ domain–peptide interactions using an integrated protocol of QM/MM, PB/SA, and CFEA analyses
inferred← citeshttps://doi.org/10.1007/s10822-018-0162-6openalex-snapshot
Calculate protein–ligand binding affinities with the extended linear interaction energy method: application on the Cathepsin S set in the D3R Grand Challenge 3
inferred← citeshttps://doi.org/10.1007/s10822-019-00194-zopenalex-snapshot
Significantly different effects of tetrahydroberberrubine enantiomers on dopamine D1/D2 receptors revealed by experimental study and integrated in silico simulation
inferred← citeshttps://doi.org/10.1007/s10898-013-0135-1openalex-snapshot
Discretization orders for protein side chains
inferred← citeshttps://doi.org/10.1007/s10910-023-01547-8openalex-snapshot
Hybrid random batch idea and nonlinear conjugate gradient method for accelerating charged polymer dynamics simulation
inferred← citeshttps://doi.org/10.1007/s10915-021-01702-wopenalex-snapshot
Residual Type a Posteriori Error Estimates for the Time-Dependent Poisson–Nernst–Planck Equations
inferred← citeshttps://doi.org/10.1007/s10989-013-9365-9openalex-snapshot
Why is Substrate Peptide Binding Unsusceptible to Multidrug-Resistant Mutations in HIV-1 Protease? A Structural and Energetic Analysis
inferred← citeshttps://doi.org/10.1007/s10989-016-9516-xopenalex-snapshot
Rational Improvement of Peptide Affinity to Human Pregnancy-Related Serine Protease HtrA3 PDZ Domain by Introducing a Halogen Bond to the Domain–Peptide Complex Interface
inferred← citeshttps://doi.org/10.1007/s11051-014-2472-5openalex-snapshot
Complexation of aromatic drugs with single-walled carbon nanotubes
inferred← citeshttps://doi.org/10.1007/s11538-017-0349-3openalex-snapshot
Fractional Poisson–Nernst–Planck Model for Ion Channels I: Basic Formulations and Algorithms
inferred← citeshttps://doi.org/10.1007/s12039-007-0063-zopenalex-snapshot
Theoretical investigation of redox species in condensed phase
inferred← citeshttps://doi.org/10.1007/s12039-025-02459-7openalex-snapshot
CurvePotGCN – A graph neural network to predict protein–protein interactions using surface curvature and electrostatic potential as node-features
inferred← citeshttps://doi.org/10.1007/s12551-016-0196-8openalex-snapshot
Protein–DNA and ion–DNA interactions revealed through contrast variation SAXS
inferred← citeshttps://doi.org/10.1007/s13361-017-1596-0openalex-snapshot
Electrostatic Forces as Dominant Interactions Between Proteins and Polyanions: an ESI MS Study of Fibroblast Growth Factor Binding to Heparin Oligomers
inferred← citeshttps://doi.org/10.1016/b978-0-12-374920-8.00518-xopenalex-snapshot
5.9 Pore-Forming Toxins
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.08135-8openalex-snapshot
In Silico Approaches to Structure and Function of Cell Components and Their Assemblies: Molecular Electrostatics and Solvent Effects ☆
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.12044-8openalex-snapshot
A Review of Mathematical Modeling, Simulation and Analysis of Membrane Channel Charge Transport ☆
inferred← citeshttps://doi.org/10.1016/b978-0-12-809633-8.20283-5openalex-snapshot
Protein Structure Visualization
inferred← citeshttps://doi.org/10.1016/b978-0-444-59440-2.00006-5openalex-snapshot
Poisson–Boltzmann Implicit Solvation Models
inferred← citeshttps://doi.org/10.1016/b978-1-4160-4928-9.00005-6openalex-snapshot
Immune Recognition of Botulinum Neurotoxins A and B: Molecular Elucidation of Immune Protection Against the Toxins
inferred← citeshttps://doi.org/10.1016/j.abb.2026.110925openalex-snapshot
The binding affinity and recognition specificity of dopamine to human dopamine receptors can be rationally altered by halogen doping
inferred← citeshttps://doi.org/10.1016/j.amc.2020.125267openalex-snapshot
Pseudo-transient ghost fluid methods for the Poisson-Boltzmann equation with a two-component regularization
inferred← citeshttps://doi.org/10.1016/j.antiviral.2014.01.006openalex-snapshot
Molecular modeling and residue interaction network studies on the mechanism of binding and resistance of the HCV NS5B polymerase mutants to VX-222 and ANA598
inferred← citeshttps://doi.org/10.1016/j.antiviral.2014.11.005openalex-snapshot
Computational study on the drug resistance mechanism of HCV NS5B RNA-dependent RNA polymerase mutants V494I, V494A, M426A, and M423T to Filibuvir
inferred← citeshttps://doi.org/10.1016/j.bbabio.2006.06.005openalex-snapshot
Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations
inferred← citeshttps://doi.org/10.1016/j.bbagen.2005.05.016openalex-snapshot
A structural model of a seven-transmembrane helix receptor: The Duffy antigen/receptor for chemokine (DARC)
inferred← citeshttps://doi.org/10.1016/j.bbagen.2014.10.013openalex-snapshot
Extension of the free energy workflow FEW towards implicit solvent/implicit membrane MM–PBSA calculations
inferred← citeshttps://doi.org/10.1016/j.bbalip.2009.03.006openalex-snapshot
First evidence for the salt-dependent folding and activity of an esterase from the halophilic archaea Haloarcula marismortui
inferred← citeshttps://doi.org/10.1016/j.bbamem.2011.08.009openalex-snapshot
Enforcing the positive charge of N-termini enhances membrane interaction and antitumor activity of bovine seminal ribonuclease
inferred← citeshttps://doi.org/10.1016/j.bbapap.2003.10.010openalex-snapshot
Experimental and numerical study of the poplar plastocyanin isoforms using Tyr as a probe for electrostatic similarity and dissimilarity
inferred← citeshttps://doi.org/10.1016/j.bbapap.2004.12.012openalex-snapshot
Comparative study of the stability of poplar plastocyanin isoforms
inferred← citeshttps://doi.org/10.1016/j.bbapap.2006.08.007openalex-snapshot
Modeling electrostatic effects in proteins
inferred← citeshttps://doi.org/10.1016/j.bbapap.2008.06.007openalex-snapshot
Molecular dynamics simulations of a lipovitellin-derived amphiphilic β-sheet homologous to apoB-100 β-sheets at a hydrophobic decane–water interface
inferred← citeshttps://doi.org/10.1016/j.bbapap.2008.09.020openalex-snapshot
The 1.4 Å crystal structure of the large and cold-active Vibrio sp. alkaline phosphatase
inferred← citeshttps://doi.org/10.1016/j.bbapap.2009.09.002openalex-snapshot
Structure–function analysis of VEGF receptor activation and the role of coreceptors in angiogenic signaling
inferred← citeshttps://doi.org/10.1016/j.bbapap.2012.07.002openalex-snapshot
Prediction of heparin binding sites in bone morphogenetic proteins (BMPs)
inferred← citeshttps://doi.org/10.1016/j.bbapap.2012.07.005openalex-snapshot
Understanding the importance of the aromatic amino-acid residues as hot-spots
inferred← citeshttps://doi.org/10.1016/j.bbrc.2019.04.025openalex-snapshot
Structural and mechanistic insights into modified G-quadruplex thrombin-binding DNA aptamers
inferred← citeshttps://doi.org/10.1016/j.bcp.2014.06.026openalex-snapshot
Zhankuic acid A as a novel JAK2 inhibitor for the treatment of concanavalin A-induced hepatitis
inferred← citeshttps://doi.org/10.1016/j.bmc.2007.08.019openalex-snapshot
Validation of an automated procedure for the prediction of relative free energies of binding on a set of aldose reductase inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmc.2008.09.043openalex-snapshot
Molecular dynamics simulations of the amyloid-beta binding alcohol dehydrogenase (ABAD) enzyme
inferred← citeshttps://doi.org/10.1016/j.bmc.2011.01.044openalex-snapshot
Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal
inferred← citeshttps://doi.org/10.1016/j.bpj.2008.10.059openalex-snapshot
Ions and Inhibitors in the Binding Site of HIV Protease: Comparison of Monte Carlo Simulations and the Linearized Poisson-Boltzmann Theory
inferred← citeshttps://doi.org/10.1016/j.bpj.2008.12.3904openalex-snapshot
Modeling Effects of Human Single Nucleotide Polymorphisms on Protein-Protein Interactions
inferred← citeshttps://doi.org/10.1016/j.bpj.2009.10.031openalex-snapshot
Electrostatic Solvation Energy for Two Oppositely Charged Ions in a Solvated Protein System: Salt Bridges Can Stabilize Proteins
inferred← citeshttps://doi.org/10.1016/j.bpj.2010.08.023openalex-snapshot
Chromatin Ionic Atmosphere Analyzed by a Mesoscale Electrostatic Approach
inferred← citeshttps://doi.org/10.1016/j.bpj.2011.05.024openalex-snapshot
Modelling of Lysozyme Binding to a Cation Exchange Surface at Atomic Detail: The Role of Flexibility
inferred← citeshttps://doi.org/10.1016/j.bpj.2011.12.055openalex-snapshot
The Ionic Atmosphere around A-RNA: Poisson-Boltzmann and Molecular Dynamics Simulations
inferred← citeshttps://doi.org/10.1016/j.bpj.2012.07.006openalex-snapshot
Nonlinear Poisson Equation for Heterogeneous Media
inferred← citeshttps://doi.org/10.1016/j.bpj.2015.05.006openalex-snapshot
Determining the Locations of Ions and Water around DNA from X-Ray Scattering Measurements
inferred← citeshttps://doi.org/10.1016/j.bpj.2019.02.034openalex-snapshot
DNA Conformational Changes Play a Force-Generating Role during Bacteriophage Genome Packaging
inferred← citeshttps://doi.org/10.1016/j.bpj.2024.08.023openalex-snapshot
Constant-pH MD simulations of the protonation-triggered conformational switching in diphtheria toxin translocation domain
inferred← citeshttps://doi.org/10.1016/j.cag.2021.06.010openalex-snapshot
SHREC 2021: Retrieval and classification of protein surfaces equipped with physical and chemical properties
inferred← citeshttps://doi.org/10.1016/j.cam.2016.01.005openalex-snapshot
A new box iterative method for a class of nonlinear interface problems with application in solving Poisson–Boltzmann equation
inferred← citeshttps://doi.org/10.1016/j.cam.2017.09.004openalex-snapshot
On developing stable finite element methods for pseudo-time simulation of biomolecular electrostatics
inferred← citeshttps://doi.org/10.1016/j.carres.2018.12.007openalex-snapshot
Substrate binding versus escape dynamics in a pH-affected fungal beta-glucosidase revealed by molecular dynamics simulations
inferred← citeshttps://doi.org/10.1016/j.cca.2012.07.011openalex-snapshot
First pilot newborn screening for four lysosomal storage diseases in an Italian region: Identification and analysis of a putative causative mutation in the GBA gene
inferred← citeshttps://doi.org/10.1016/j.cclet.2024.110566openalex-snapshot
Electrotunable interfacial friction: A brief review
inferred← citeshttps://doi.org/10.1016/j.ccr.2017.02.017openalex-snapshot
Protonation equilibria of transition metal complexes: From model systems toward the Mn-complex in photosystem II
inferred← citeshttps://doi.org/10.1016/j.cellsig.2007.01.021openalex-snapshot
PTEN catalysis of phospholipid dephosphorylation reaction follows a two-step mechanism in which the conserved aspartate-92 does not function as the general acid — Mechanistic analysis of a familial Cowden disease-associated PTEN mutation
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