Emad Tajkhorshid

Department of Biochemistry, University of Illinois at Urbana-Champaign

Affiliated withUniversity of Illinois at Urbana-Champaign

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JoVE Journal Publications

ArticleTotal : 1	Year
Publication title Cited by 8	2022

Other Publications

Article	Year
Control of the selectivity of the aquaporin water channel family by global orientational tuning. Science (New York, N.Y.)\| PubMed ID: 11964478	2002
Energetics of glycerol conduction through aquaglyceroporin GlpF. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 11997475	2002
Pressure-induced water transport in membrane channels studied by molecular dynamics. Biophysical journal\| PubMed ID: 12080108	2002
Structural changes during the formation of early intermediates in the bacteriorhodopsin photocycle. Biophysical journal\| PubMed ID: 12202355	2002
Molecular dynamics investigation of primary photoinduced events in the activation of rhodopsin. Biophysical journal\| PubMed ID: 12496081	2002
Developing an energy landscape for the novel function of a (beta/alpha)8 barrel: ammonia conduction through HisF. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 12799468	2003
Mechanisms of selectivity in channels and enzymes studied with interactive molecular dynamics. Biophysical journal\| PubMed ID: 12829462	2003
Molecular dynamics simulation of bacteriorhodopsin's photoisomerization using ab initio forces for the excited chromophore. Biophysical journal\| PubMed ID: 12944261	2003
Electrostatic tuning of permeation and selectivity in aquaporin water channels. Biophysical journal\| PubMed ID: 14581193	2003
Theory and simulation of water permeation in aquaporin-1. Biophysical journal\| PubMed ID: 14695248	2004
Classical force field parameters for the heme prosthetic group of cytochrome c. Journal of computational chemistry\| PubMed ID: 15264255	2004
Collective diffusion model for water permeation through microscopic channels. Physical review letters\| PubMed ID: 15601094	2004
Molecular dynamics simulations of proteins in lipid bilayers. Current opinion in structural biology\| PubMed ID: 16043343	2005
What makes an aquaporin a glycerol channel? A comparative study of AqpZ and GlpF. Structure (London, England : 1993)\| PubMed ID: 16084383	2005
Scalable molecular dynamics with NAMD. Journal of computational chemistry\| PubMed ID: 16222654	2005
Dynamics of K+ ion conduction through Kv1.2. Biophysical journal\| PubMed ID: 16844753	2006
Mechanism of gating and ion conductivity of a possible tetrameric pore in aquaporin-1. Structure (London, England : 1993)\| PubMed ID: 16962972	2006
Sugar binding and protein conformational changes in lactose permease. Biophysical journal\| PubMed ID: 16963502	2006
Exploring gas permeability of cellular membranes and membrane channels with molecular dynamics. Journal of structural biology\| PubMed ID: 17306562	2007
Sugar transport across lactose permease probed by steered molecular dynamics. Biophysical journal\| PubMed ID: 17434947	2007
Mechanics of force propagation in TonB-dependent outer membrane transport. Biophysical journal\| PubMed ID: 17449669	2007
Molecular mechanisms of conduction and selectivity in aquaporin water channels. The Journal of nutrition\| PubMed ID: 17513417	2007
Diffusion of glycerol through Escherichia coli aquaglyceroporin GlpF. Biophysical journal\| PubMed ID: 17921212	2008
Substrate binding and formation of an occluded state in the leucine transporter. Biophysical journal\| PubMed ID: 18024499	2008
Distinct structural and adhesive roles of Ca2+ in membrane binding of blood coagulation factors. Structure (London, England : 1993)\| PubMed ID: 18184585	2008
Resolution enhancement in solid-state NMR of oriented membrane proteins by anisotropic differential linebroadening. Journal of the American Chemical Society\| PubMed ID: 18341279	2008
Indirect role of Ca2+ in the assembly of extracellular matrix proteins. Biophysical journal\| PubMed ID: 18359797	2008
Mechanism of signal propagation upon retinal isomerization: insights from molecular dynamics simulations of rhodopsin restrained by normal modes. Biophysical journal\| PubMed ID: 18390613	2008
Dynamics of the extracellular gate and ion-substrate coupling in the glutamate transporter. Biophysical journal\| PubMed ID: 18515371	2008
Electrostatic funneling of substrate in mitochondrial inner membrane carriers. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 18621725	2008
Peptide aggregation and pore formation in a lipid bilayer: a combined coarse-grained and all atom molecular dynamics study. Biophysical journal\| PubMed ID: 18676652	2008
Blood clotting reactions on nanoscale phospholipid bilayers. Thrombosis research\| PubMed ID: 18691494	2008
Potential cation and H+ binding sites in acid sensing ion channel-1. Biophysical journal\| PubMed ID: 18790845	2008
Dimer opening of the nucleotide binding domains of ABC transporters after ATP hydrolysis. Biophysical journal\| PubMed ID: 18790847	2008
Photochemical reaction dynamics of the primary event of vision studied by means of a hybrid molecular simulation. Biophysical journal\| PubMed ID: 19167292	2009
Molecular dynamics simulations of membrane channels and transporters. Current opinion in structural biology\| PubMed ID: 19345092	2009
Structural basis of substrate selectivity in the glycerol-3-phosphate: phosphate antiporter GlpT. Biophysical journal\| PubMed ID: 19720022	2009
Coupling of calcium and substrate binding through loop alignment in the outer-membrane transporter BtuB. Journal of molecular biology\| PubMed ID: 19747487	2009
Nitric oxide conduction by the brain aquaporin AQP4. Proteins\| PubMed ID: 19842162	2010
Ion-releasing state of a secondary membrane transporter. Biophysical journal\| PubMed ID: 19948113	2009
Simulation of spontaneous substrate binding revealing the binding pathway and mechanism and initial conformational response of GlpT. Biochemistry\| PubMed ID: 20058936	2010
Protein-phospholipid interactions in blood clotting. Thrombosis research\| PubMed ID: 20129649	2010
Functional interplay between acetylation and methylation of the RelA subunit of NF-kappaB. Molecular and cellular biology\| PubMed ID: 20160011	2010
Dynamical view of membrane binding and complex formation of human factor VIIa and tissue factor. Journal of thrombosis and haemostasis : JTH\| PubMed ID: 20180816	2010
Calculation of the gating charge for the Kv1.2 voltage-activated potassium channel. Biophysical journal\| PubMed ID: 20483327	2010
Exploring transmembrane diffusion pathways with molecular dynamics. Physiology (Bethesda, Md.)\| PubMed ID: 20551228	2010
Identification of the third Na+ site and the sequence of extracellular binding events in the glutamate transporter. Biophysical journal\| PubMed ID: 20816053	2010
Interplay of mechanical and binding properties of Fibronectin type I. Theoretical chemistry accounts\| PubMed ID: 20824113	2010
Modeling and dynamics of the inward-facing state of a Na+/Cl- dependent neurotransmitter transporter homologue. PLoS computational biology\| PubMed ID: 20865057	2010
The binding interface of cytochrome c and cytochrome c₁ in the bc₁ complex: rationalizing the role of key residues. Biophysical journal\| PubMed ID: 20959106	2010
Interaction of the α2A domain of integrin with small collagen fragments. Protein & cell\| PubMed ID: 21203951	2010
Atomic view of calcium-induced clustering of phosphatidylserine in mixed lipid bilayers. Biochemistry\| PubMed ID: 21294564	2011
Capturing spontaneous partitioning of peripheral proteins using a biphasic membrane-mimetic model. The journal of physical chemistry. B\| PubMed ID: 21561114	2011
Conformational coupling of the nucleotide-binding and the transmembrane domains in ABC transporters. Biophysical journal\| PubMed ID: 21806936	2011
A gate-free pathway for substrate release from the inward-facing state of the Na⁺-galactose transporter. Biochimica et biophysica acta\| PubMed ID: 21978597	2012
Molecular basis for the activation of a catalytic asparagine residue in a self-cleaving bacterial autotransporter. Journal of molecular biology\| PubMed ID: 22094314	2012
Molecular dynamics investigation of the ω-current in the Kv1.2 voltage sensor domains. Biophysical journal\| PubMed ID: 22339862	2012
Tracing cytoplasmic Ca(2+) ion and water access points in the Ca(2+)-ATPase. Biophysical journal\| PubMed ID: 22339863	2012
Structure and permeation mechanism of a mammalian urea transporter. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 22733730	2012
Accelerating membrane insertion of peripheral proteins with a novel membrane mimetic model. Biophysical journal\| PubMed ID: 22824277	2012
Simulation studies of the mechanism of membrane transporters. Methods in molecular biology (Clifton, N.J.)\| PubMed ID: 23034756	2013
Visualizing functional motions of membrane transporters with molecular dynamics simulations. Biochemistry\| PubMed ID: 23298176	2013
Transient formation of water-conducting states in membrane transporters. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 23610412	2013
On the origin of large flexibility of P-glycoprotein in the inward-facing state. The Journal of biological chemistry\| PubMed ID: 23658020	2013
Characterizing the membrane-bound state of cytochrome P450 3A4: structure, depth of insertion, and orientation. Journal of the American Chemical Society\| PubMed ID: 23697766	2013
Capturing Functional Motions of Membrane Channels and Transporters with Molecular Dynamics Simulation. Journal of computational and theoretical nanoscience\| PubMed ID: 23710155	2010
Driven Metadynamics: Reconstructing Equilibrium Free Energies from Driven Adaptive-Bias Simulations. The journal of physical chemistry letters\| PubMed ID: 23795244	2013
Characterizing a histidine switch controlling pH-dependent conformational changes of the influenza virus hemagglutinin. Biophysical journal\| PubMed ID: 23972851	2013
Rapid parameterization of small molecules using the Force Field Toolkit. Journal of computational chemistry\| PubMed ID: 24000174	2013
Mechanistic picture for conformational transition of a membrane transporter at atomic resolution. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 24191018	2013
A microscopic view of phospholipid insertion into biological membranes. The journal of physical chemistry. B\| PubMed ID: 24313792	2014
Water access points and hydration pathways in CLC H+/Cl- transporters. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 24379362	2014
Partitioning of amino acids into a model membrane: capturing the interface. The journal of physical chemistry. B\| PubMed ID: 24451004	2014
Conformational dynamics at the inner gate of KcsA during activation. Biochemistry\| PubMed ID: 24621378	2014
Computational Recipe for Efficient Description of Large-Scale Conformational Changes in Biomolecular Systems. Journal of chemical theory and computation\| PubMed ID: 25018675	2014
Conformational heterogeneity of α-synuclein in membrane. Biochimica et biophysica acta\| PubMed ID: 25135664	2014
Conformational coupling between the active site and residues within the K(C)-channel of the Vibrio cholerae cbb3-type (C-family) oxygen reductase. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 25288772	2014
Atomistic models of general anesthetics for use in in silico biological studies. The journal of physical chemistry. B\| PubMed ID: 25303275	2014
Membrane-induced structural rearrangement and identification of a novel membrane anchor in talin F2F3. Biophysical journal\| PubMed ID: 25418091	2014
A highly tilted membrane configuration for the prefusion state of synaptobrevin. Biophysical journal\| PubMed ID: 25418096	2014
Redox potential tuning through differential quinone binding in the photosynthetic reaction center of Rhodobacter sphaeroides. Biochemistry\| PubMed ID: 25734689	2015
Mechanism of drug-drug interactions mediated by human cytochrome P450 CYP3A4 monomer. Biochemistry\| PubMed ID: 25777547	2015
Computational characterization of structural dynamics underlying function in active membrane transporters. Current opinion in structural biology\| PubMed ID: 25913536	2015
Capturing Spontaneous Membrane Insertion of the Influenza Virus Hemagglutinin Fusion Peptide. The journal of physical chemistry. B\| PubMed ID: 25996559	2015
Efficient Exploration of Membrane-Associated Phenomena at Atomic Resolution. The Journal of membrane biology\| PubMed ID: 25998378	2015
Structural Determinants of the Mechanical Stability of α-Catenin. The Journal of biological chemistry\| PubMed ID: 26070562	2015
Membrane Interaction of the Factor VIIIa Discoidin Domains in Atomistic Detail. Biochemistry\| PubMed ID: 26346528	2015
Atomic-level characterization of transport cycle thermodynamics in the glycerol-3-phosphate:phosphate antiporter. Nature communications\| PubMed ID: 26417850	2015
CHARMM-GUI HMMM Builder for Membrane Simulations with the Highly Mobile Membrane-Mimetic Model. Biophysical journal\| PubMed ID: 26588561	2015
Revealing an outward-facing open conformational state in a CLC Cl(-)/H(+) exchange transporter. eLife\| PubMed ID: 26799336	2016
Estrogen receptor alpha somatic mutations Y537S and D538G confer breast cancer endocrine resistance by stabilizing the activating function-2 binding conformation. eLife\| PubMed ID: 26836308	2016
All the O2 Consumed by Thermus thermophilus Cytochrome ba3 Is Delivered to the Active Site through a Long, Open Hydrophobic Tunnel with Entrances within the Lipid Bilayer. Biochemistry\| PubMed ID: 26845082	2016
Molecular Basis for Differential Anion Binding and Proton Coupling in the Cl(-)/H(+) Exchanger ClC-ec1. Journal of the American Chemical Society\| PubMed ID: 26880377	2016
Enhancing Mn(II)-Binding and Manganese Peroxidase Activity in a Designed Cytochrome c Peroxidase through Fine-Tuning Secondary-Sphere Interactions. Biochemistry\| PubMed ID: 26885726	2016
Stapled Peptides with γ-Methylated Hydrocarbon Chains for the Estrogen Receptor/Coactivator Interaction. Angewandte Chemie (International ed. in English)\| PubMed ID: 26928945	2016
Atomic-level description of protein-lipid interactions using an accelerated membrane model. Biochimica et biophysica acta\| PubMed ID: 26940626	2016
Conformational Dynamics of the Human Islet Amyloid Polypeptide in a Membrane Environment: Toward the Aggregation Prone Form. Biochemistry\| PubMed ID: 26953503	2016
The cellular membrane as a mediator for small molecule interaction with membrane proteins. Biochimica et biophysica acta\| PubMed ID: 27163493	2016
TopoGromacs: Automated Topology Conversion from CHARMM to GROMACS within VMD. Journal of chemical information and modeling\| PubMed ID: 27196035	2016
Microscopic Characterization of Membrane Transporter Function by In Silico Modeling and Simulation. Methods in enzymology\| PubMed ID: 27497175	2016
Binding Site Recognition and Docking Dynamics of a Single Electron Transport Protein: Cytochrome c2. Journal of the American Chemical Society\| PubMed ID: 27508459	2016
Q-Band Electron-Nuclear Double Resonance Reveals Out-of-Plane Hydrogen Bonds Stabilize an Anionic Ubisemiquinone in Cytochrome bo from Escherichia coli. Biochemistry\| PubMed ID: 27622672	2016
X-ray structures define human P2X3 receptor gating cycle and antagonist action. Nature\| PubMed ID: 27626375	2016
Asymmetric Binding and Metabolism of Polyunsaturated Fatty Acids (PUFAs) by CYP2J2 Epoxygenase. Biochemistry\| PubMed ID: 27992998	2016
Differential Membrane Binding Mechanics of Synaptotagmin Isoforms Observed in Atomic Detail. Biochemistry\| PubMed ID: 27997124	2017
Structural basis of co-translational quality control by ArfA and RF2 bound to ribosome. Nature\| PubMed ID: 28077875	2017
Mass spectrometry-based cross-linking study shows that the Psb28 protein binds to cytochrome in Photosystem II. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 28193857	2017
Extension of the Highly Mobile Membrane Mimetic to Transmembrane Systems through Customized in Silico Solvents. The journal of physical chemistry. B\| PubMed ID: 28241729	2017
Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein. Nature\| PubMed ID: 28289287	2017
A membrane-embedded pathway delivers general anesthetics to two interacting binding sites in the ion channel. The Journal of biological chemistry\| PubMed ID: 28420728	2017
Tribute to Klaus Schulten. The journal of physical chemistry. B\| PubMed ID: 28423902	2017
Dimeric structure of the uracil:proton symporter UraA provides mechanistic insights into the SLC4/23/26 transporters. Cell research\| PubMed ID: 28621327	2017
Lipid specificity of the membrane binding domain of coagulation factor X. Journal of thrombosis and haemostasis : JTH\| PubMed ID: 28782177	2017
Activation and Desensitization Mechanism of AMPA Receptor-TARP Complex by Cryo-EM. Cell\| PubMed ID: 28823560	2017
Lipids and ions traverse the membrane by the same physical pathway in the nhTMEM16 scramblase. eLife\| PubMed ID: 28917060	2017
Coupling X-Ray Reflectivity and In Silico Binding to Yield Dynamics of Membrane Recognition by Tim1. Biophysical journal\| PubMed ID: 28978444	2017
Chasing the open-state structure of pentameric ligand-gated ion channels. The Journal of general physiology\| PubMed ID: 29089419	2017
Drug-Drug Interactions between Atorvastatin and Dronedarone Mediated by Monomeric CYP3A4. Biochemistry\| PubMed ID: 29200287	2018
PyContact: Rapid, Customizable, and Visual Analysis of Noncovalent Interactions in MD Simulations. Biophysical journal\| PubMed ID: 29414703	2018
Molecular insight into drug exporters within the cellular membrane. Pharmacological research\| PubMed ID: 29535020	2018
Cytochrome aa Oxygen Reductase Utilizes the Tunnel Observed in the Crystal Structures To Deliver O for Catalysis. Biochemistry\| PubMed ID: 29546752	2018
Structure of the alternative complex III in a supercomplex with cytochrome oxidase. Nature\| PubMed ID: 29695868	2018
A "cross-stitched" peptide with improved helicity and proteolytic stability. Organic & biomolecular chemistry\| PubMed ID: 29725689	2018
Bacterial denitrifying nitric oxide reductases and aerobic respiratory terminal oxidases use similar delivery pathways for their molecular substrates. Biochimica et biophysica acta. Bioenergetics\| PubMed ID: 29883591	2018
Sensitivity of peripheral membrane proteins to the membrane context: A case study of phosphatidylserine and the TIM proteins. Biochimica et biophysica acta. Biomembranes\| PubMed ID: 29920237	2018
Electrostatic lock in the transport cycle of the multidrug resistance transporter EmrE. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 30026196	2018
Reconstitution and substrate specificity for isopentenyl pyrophosphate of the antiviral radical SAM enzyme viperin. The Journal of biological chemistry\| PubMed ID: 30030381	2018
Microscopic view of lipids and their diverse biological functions. Current opinion in structural biology\| PubMed ID: 30048836	2018
Constructing atomic structural models into cryo-EM densities using molecular dynamics - Pros and cons. Journal of structural biology\| PubMed ID: 30092279	2018
Selective Permeability of Carboxysome Shell Pores to Anionic Molecules. The journal of physical chemistry. B\| PubMed ID: 30193460	2018
Probing key elements of teixobactin-lipid II interactions in membranes. Chemical science\| PubMed ID: 30210775	2018
Direct protein-lipid interactions shape the conformational landscape of secondary transporters. Nature communications\| PubMed ID: 30297844	2018
Calcium-Induced Lipid Nanocluster Structures: Sculpturing of the Plasma Membrane. Biochemistry\| PubMed ID: 30456950	2018
The SERM/SERD bazedoxifene disrupts ESR1 helix 12 to overcome acquired hormone resistance in breast cancer cells. eLife\| PubMed ID: 30489256	2018
Main-chain mutagenesis reveals intrahelical coupling in an ion channel voltage-sensor. Nature communications\| PubMed ID: 30498243	2018
Phosphatidic acid induces conformational changes in Sec18 protomers that prevent SNARE priming. The Journal of biological chemistry\| PubMed ID: 30617180	2019
Menthol Stereoisomers Exhibit Different Effects on α4β2 nAChR Upregulation and Dopamine Neuron Spontaneous Firing. eNeuro\| PubMed ID: 30627659	2018
Allosteric Interactions in Human Cytochrome P450 CYP3A4: The Role of Phenylalanine 213. Biochemistry\| PubMed ID: 30785734	2019
Pro-Nifuroxazide Self-Assembly Leads to Triggerable Nanomedicine for Anti-cancer Therapy. ACS applied materials & interfaces\| PubMed ID: 31013055	2019
Serotonin transporter-ibogaine complexes illuminate mechanisms of inhibition and transport. Nature\| PubMed ID: 31019304	2019
Structural Insights into the Lipid A Transport Pathway in MsbA. Structure (London, England : 1993)\| PubMed ID: 31130486	2019
A small-molecule competitive inhibitor of phosphatidic acid binding by the AAA+ protein NSF/Sec18 blocks the SNARE-priming stage of vacuole fusion. The Journal of biological chemistry\| PubMed ID: 31515268	2019
A network of phosphatidylinositol 4,5-bisphosphate binding sites regulates gating of the Ca-activated Cl channel ANO1 (TMEM16A). Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 31515451	2019
A Chalcogen-Bonding Cascade Switch for Planarizable Push-Pull Probes. Angewandte Chemie (International ed. in English)\| PubMed ID: 31539191	2019
Integrating hydrogen-deuterium exchange mass spectrometry with molecular dynamics simulations to probe lipid-modulated conformational changes in membrane proteins. Nature protocols\| PubMed ID: 31605097	2019
Probing cholesterol binding and translocation in P-glycoprotein. Biochimica et biophysica acta. Biomembranes\| PubMed ID: 31676371	2020
Atoms to Phenotypes: Molecular Design Principles of Cellular Energy Metabolism. Cell\| PubMed ID: 31730852	2019
Microscopic Characterization of GRP1 PH Domain Interaction with Anionic Membranes. Journal of computational chemistry\| PubMed ID: 31762060	2020
Federating Structural Models and Data: Outcomes from A Workshop on Archiving Integrative Structures. Structure (London, England : 1993)\| PubMed ID: 31780431	2019
Computational Dissection of Membrane Transport at a Microscopic Level. Trends in biochemical sciences\| PubMed ID: 31813734	2020
An Activity-Based Sensing Approach for the Detection of Cyclooxygenase-2 in Live Cells. Angewandte Chemie (International ed. in English)\| PubMed ID: 31854058	2020
Locking Two Rigid-body Bundles in an Outward-Facing Conformation: The Ion-coupling Mechanism in a LeuT-fold Transporter. Scientific reports\| PubMed ID: 31862903	2019
Cryo-EM structures of a lipid-sensitive pentameric ligand-gated ion channel embedded in a phosphatidylcholine-only bilayer. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 31911476	2020
Menthol Binding to the Human α4β2 Nicotinic Acetylcholine Receptor Facilitated by Its Strong Partitioning in the Membrane. The journal of physical chemistry. B\| PubMed ID: 32048843	2020
Multivalent Polymer-Peptide Conjugates-A General Platform for Inhibiting Amyloid Beta Peptide Aggregation. ACS macro letters\| PubMed ID: 32149017	2019
Identifying mutation hotspots reveals pathogenetic mechanisms of KCNQ2 epileptic encephalopathy. Scientific reports\| PubMed ID: 32179837	2020
A CLC-ec1 mutant reveals global conformational change and suggests a unifying mechanism for the CLC Cl/H transport cycle. eLife\| PubMed ID: 32310757	2020
Membrane Interactions of Cy3 and Cy5 Fluorophores and Their Effects on Membrane-Protein Dynamics. Biophysical journal\| PubMed ID: 32533943	2020
Aβ(1-42) tetramer and octamer structures reveal edge conductivity pores as a mechanism for membrane damage. Nature communications\| PubMed ID: 32541820	2020
Aquaporin-7: A Dynamic Aquaglyceroporin With Greater Water and Glycerol Permeability Than Its Bacterial Homolog GlpF. Frontiers in physiology\| PubMed ID: 32695023	2020
Scalable molecular dynamics on CPU and GPU architectures with NAMD. The Journal of chemical physics\| PubMed ID: 32752662	2020
Boosting Free-Energy Perturbation Calculations with GPU-Accelerated NAMD. Journal of chemical information and modeling\| PubMed ID: 32805108	2020
Twisting and tilting of a mechanosensitive molecular probe detects order in membranes. Chemical science\| PubMed ID: 32864081	2020
Structural basis for the reaction cycle of DASS dicarboxylate transporters. eLife\| PubMed ID: 32869741	2020
Knockout of VDAC1 in H9c2 Cells Promotes Oxidative Stress-Induced Cell Apoptosis through Decreased Mitochondrial Hexokinase II Binding and Enhanced Glycolytic Stress. Cellular physiology and biochemistry : international journal of experimental cellular physiology, biochemistry, and pharmacology\| PubMed ID: 32901466	2020
Structural and functional diversity calls for a new classification of ABC transporters. FEBS letters\| PubMed ID: 32978974	2020
Membrane surface recognition by the ASAP1 PH domain and consequences for interactions with the small GTPase Arf1. Science advances\| PubMed ID: 32998886	2020
The structures of secretory and dimeric immunoglobulin A. eLife\| PubMed ID: 33107820	2020
Parameterization of a drug molecule with a halogen σ-hole particle using ffTK: Implementation, testing, and comparison. The Journal of chemical physics\| PubMed ID: 33138412	2020
An Allosteric Binding Site on Sortilin Regulates the Trafficking of VLDL, PCSK9, and LDLR in Hepatocytes. Biochemistry\| PubMed ID: 33153264	2020
Conformational changes in the nucleotide-binding domains of P-glycoprotein induced by ATP hydrolysis. FEBS letters\| PubMed ID: 33159693	2021
Hydrogen-deuterium exchange mass spectrometry captures distinct dynamics upon substrate and inhibitor binding to a transporter. Nature communications\| PubMed ID: 33268777	2020
Molecular Insights into the Loading and Dynamics of Doxorubicin on PEGylated Graphene Oxide Nanocarriers. ACS applied bio materials\| PubMed ID: 33313482	2020
Confronting pitfalls of AI-augmented molecular dynamics using statistical physics. The Journal of chemical physics\| PubMed ID: 33353347	2020
Mechanical properties of ester- and ether-DPhPC bilayers: A molecular dynamics study. Journal of the mechanical behavior of biomedical materials\| PubMed ID: 33588213	2021
Glutamate transporters have a chloride channel with two hydrophobic gates. Nature\| PubMed ID: 33597752	2021
Carbon dioxide transport across membranes. Interface focus\| PubMed ID: 33633837	2021
Binding mode of SARS-CoV-2 fusion peptide to human cellular membrane. Biophysical journal\| PubMed ID: 33675757	2021
Classical molecular dynamics. The Journal of chemical physics\| PubMed ID: 33722022	2021
Structural insights into photosystem II assembly. Nature plants\| PubMed ID: 33846594	2021
Cation-π Interactions and their Functional Roles in Membrane Proteins. Journal of molecular biology\| PubMed ID: 33957146	2021
Defining the Energetic Basis for a Conformational Switch Mediating Ligand-Independent Activation of Mutant Estrogen Receptors in Breast Cancer. Molecular cancer research : MCR\| PubMed ID: 34021071	2021
Tuning symmetry breaking charge separation in perylene bichromophores by conformational control. Chemical science\| PubMed ID: 34040711	2019
Structural basis of complex formation between mitochondrial anion channel VDAC1 and Hexokinase-II. Communications biology\| PubMed ID: 34083717	2021
Active participation of membrane lipids in inhibition of multidrug transporter P-glycoprotein. Chemical science\| PubMed ID: 34084427	2021
Amphiphilic Distyrylbenzene Derivatives as Potential Therapeutic and Imaging Agents for Soluble and Insoluble Amyloid β Aggregates in Alzheimer's Disease. Journal of the American Chemical Society\| PubMed ID: 34213901	2021
Calmodulin complexes with brain and muscle creatine kinase peptides. Current research in structural biology\| PubMed ID: 34235492	2021
Molecular mechanism of prestin electromotive signal amplification. Cell\| PubMed ID: 34390643	2021
Cryo-EM structures of cytochrome reveal bound phospholipids and ubiquinone-8 in a dynamic substrate binding site. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 34417297	2021
Molecular mechanism of capsid disassembly in hepatitis B virus. Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 34465620	2021
Editorial: Mitochondrial Exchangers and Transporters in Cell Survival and Death. Frontiers in physiology\| PubMed ID: 34566705	2021
PIP-dependent coupling of voltage sensor and pore domains in K7.2 channel. Communications biology\| PubMed ID: 34650221	2021
Rationalizing the generation of broad spectrum antibiotics with the addition of a positive charge. Chemical science\| PubMed ID: 34909143	2021
Assembly and Analysis of Cell-Scale Membrane Envelopes. Journal of chemical information and modeling\| PubMed ID: 34910495	2021
Anionic Lipids Confine Cytochrome to the Surface of Bioenergetic Membranes without Compromising Its Interaction with Redox Partners. Biochemistry\| PubMed ID: 35025510	2022
Membrane Mixer: A Toolkit for Efficient Shuffling of Lipids in Heterogeneous Biological Membranes. Journal of chemical information and modeling\| PubMed ID: 35104125	2022
Identification of Structural transitions in bacterial fatty acid binding proteins that permit ligand entry and exit at membranes. The Journal of biological chemistry\| PubMed ID: 35122790	2022
A Companion Guide to the String Method with Swarms of Trajectories: Characterization, Performance, and Pitfalls. Journal of chemical theory and computation\| PubMed ID: 35138832	2022