{"doi":"10.1021/acs.jctc.7b00878","title":"Computing Curvature Sensitivity of Biomolecules in Membranes by Simulated Buckling","abstract":null,"journal":"Journal of Chemical Theory and Computation","year":2018,"id":647471,"datarank":0.9615370503200399,"base_score":2.995732273553991,"endowment":2.995732273553991,"self_citation_contribution":0.4493598410330987,"citation_network_contribution":0.5121772092869412,"self_endowment_contribution":0.4493598410330987,"citer_contribution":0.5121772092869412,"corpus_percentile":null,"corpus_rank":null,"citation_count":19,"citer_count":17,"citers_with_citation_signal":15,"citers_with_endowment":15,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1686950,"name":"Martin Lindén","orcid":"0000-0003-4200-0191","position":1,"is_corresponding":false},{"id":1686951,"name":"Alexander P. Lyubartsev","orcid":null,"position":2,"is_corresponding":false},{"id":1686952,"name":"Erik G. Brandt","orcid":"0000-0002-5496-4695","position":3,"is_corresponding":false},{"id":1686949,"name":"Federico Elías-Wolff","orcid":null,"position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Computing Curvature Sensitivity of Biomolecules in Membranes by Simulated Buckling","abstract":"Membrane curvature sensing, where the binding free energies of membrane-associated molecules depend on the local membrane curvature, is a key factor to modulate and maintain the shape and organization of cell membranes. However, the microscopic mechanisms are not well understood, partly due to absence of efficient simulation methods. Here, we describe a method to compute the curvature dependence of the binding free energy of a membrane-associated probe molecule that interacts with a buckled membrane, which has been created by lateral compression of a flat bilayer patch. This buckling approach samples a wide range of curvatures in a single simulation, and anisotropic effects can be extracted from the orientation statistics. We develop an efficient and robust algorithm to extract the motion of the probe along the buckled membrane surface, and evaluate its numerical properties by extensive sampling of three coarse-grained model systems: local lipid density in a curved environment for single-component bilayers, curvature preferences of individual lipids in two-component membranes, and curvature sensing by a homotrimeric transmembrane protein. The method can be used to complement experimental data from curvature partition assays and provides additional insight into mesoscopic theories and molecular mechanisms for curvature sensing.","is_dataset_classified":null,"base_score":2.995732273553991,"endowment":2.995732273553991,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"29350922","pmcid":null,"openalex_id":"https://openalex.org/W2784351313","authors":[],"funders":[{"funder_name":"Swedish Research Council","grant_id":"unidentified","title":"unidentified"},{"funder_name":"Stiftelsen för Strategisk Forskning","grant_id":"","title":null},{"funder_name":"Horizon 2020 Framework Programme","grant_id":"","title":null},{"funder_name":"Vetenskapsrådet","grant_id":"","title":null}],"total_grants":4,"fwci":0.7218,"citation_percentile":0.68679449,"influential_citations":0,"citation_trend":[{"year":2012,"count":1},{"year":2018,"count":2},{"year":2019,"count":1},{"year":2020,"count":2},{"year":2021,"count":3},{"year":2022,"count":5},{"year":2023,"count":3},{"year":2024,"count":2}],"oa_status":"closed","license":null,"oa_locations":[{"url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.7b00878","host_type":"publisher"},{"url":"https://doi.org/10.1021/acs.jctc.7b00878","host_type":"journal"},{"url":"https://pubmed.ncbi.nlm.nih.gov/29350922","host_type":"repository"},{"url":"https://dx.doi.org/10.1021/acs.jctc.7b00878","host_type":""}],"fields_of_study":["Lipid Membrane Structure and Behavior","Force Microscopy Techniques and Applications","Nanopore and Nanochannel Transport Studies","0301 basic medicine","03 medical and health sciences","0103 physical sciences","01 natural sciences","Algorithms","Lipid Bilayers","Molecular Dynamics Simulation","Proteins"],"mesh_terms":["Algorithms","Lipid Bilayers","Proteins","Molecular Dynamics Simulation"],"keywords":["Curvature","Membrane","Membrane curvature","Mesoscopic physics","Lipid bilayer","Elasticity of cell membranes","Biological system","Buckling","Molecular dynamics","Biomolecule","Chemical physics","Materials science","Transmembrane protein","Biophysics","Nanotechnology","Chemistry","Physics","Geometry","Computational chemistry","Mathematics","Composite material","Condensed matter physics","Biology","Lipid bilayer phase behavior","Lipid Bilayers","Proteins","Molecular Dynamics Simulation","Algorithms"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-10T00:22:50.700695Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}