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Exploring Dynamic Modulation of Binding, Allostery and Immune Resistance in the SARS-CoV-2 Spike Complexes with Classes of Antibodies Targeting Cryptic Binding Sites: Antibody-Specific Augmentations of Conserved Allosteric Architecture Can Influence Evolution of Viral Escape

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Structural and functional characterizations of infectivity and immune evasion of SARS-CoV-2 Omicron
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Rational identification of potent and broad sarbecovirus-neutralizing antibody cocktails from SARS convalescents
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Neutralization escape, infectivity, and membrane fusion of JN.1-derived SARS-CoV-2 SLip, FLiRT, and KP.2 variants
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Antibody evasiveness of SARS-CoV-2 subvariants KP.3.1.1 and XEC
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Structural and functional insights into the evolution of SARS-CoV-2 KP.3.1.1 spike protein
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Real-Time Conformational Dynamics of SARS-CoV-2 Spikes on Virus Particles
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Antibody escape and cryptic cross-domain stabilization in the SARS-CoV-2 Omicron spike protein
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Virological characteristics of the SARS-CoV-2 BA.2.86 variant
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A cryptic site in class 5 epitope of SARS-CoV-2 RBD maintains highly conservation across natural isolates
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Structural Diversity of the SARS-CoV-2 Omicron Spike
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Antibody targeting of conserved sites of vulnerability on the SARS-CoV-2 spike receptor-binding domain
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A structure-function analysis shows SARS-CoV-2 BA.2.86 balances antibody escape and ACE2 affinity
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Augmented neutralisation resistance of emerging omicron subvariants BA.2.12.1, BA.4, and BA.5
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Virological characteristics of the SARS-CoV-2 omicron XBB.1.16 variant
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Antigenicity and infectivity characterisation of SARS-CoV-2 BA.2.86
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Fast evolution of SARS-CoV-2 BA.2.86 to JN.1 under heavy immune pressure
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Virological characteristics of the SARS-CoV-2 KP.3.1.1 variant
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Virological characteristics of the SARS-CoV-2 XEC variant
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Characteristics of the SARS-CoV-2 omicron HK.3 variant harbouring the FLip substitution
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Coarse-Grained Protein Models and Their Applications
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Markov State Models and Perturbation-Based Approaches Reveal Distinct Dynamic Signatures and Hidden Allosteric Pockets in the Emerging SARS-Cov-2 Spike Omicron Variant Complexes with the Host Receptor: The Interplay of Dynamics and Convergent Evolution Modulates Allostery and Functional Mechanisms
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A Stochastic Algorithm for the Isobaric–Isothermal Ensemble with Ewald Summations for All Long Range Forces
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CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field
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Biomolecular Simulations under Realistic Macroscopic Salt Conditions
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PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical p K a Predictions
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Improved Treatment of Ligands and Coupling Effects in Empirical Calculation and Rationalization of p K a Values
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CHARMM36m: an improved force field for folded and intrinsically disordered proteins
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Recombinant XBB.1.5 boosters induce robust neutralization against KP.2- and KP.3-included JN.1 sublineages
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Characterization of the receptor-binding domain (RBD) of 2019 novel coronavirus: implication for development of RBD protein as a viral attachment inhibitor and vaccine
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Structural basis for SARS-CoV-2 Delta variant recognition of ACE2 receptor and broadly neutralizing antibodies
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Defining neutralization and allostery by antibodies against COVID-19 variants
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Evolution and neutralization escape of the SARS-CoV-2 BA.2.86 subvariant
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Structural basis for the evolution and antibody evasion of SARS-CoV-2 BA.2.86 and JN.1 subvariants
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The genetic architecture of protein interaction affinity and specificity
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Allostery is a widespread cause of loss-of-function variant pathogenicity
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Viral evolution prediction identifies broadly neutralizing antibodies to existing and prospective SARS-CoV-2 variants
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Broadly neutralizing antibodies to SARS-CoV-2 and other human coronaviruses
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Cross-neutralization of SARS-CoV-2 by a human monoclonal SARS-CoV antibody
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Omicron escapes the majority of existing SARS-CoV-2 neutralizing antibodies
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BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection
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Imprinted SARS-CoV-2 humoral immunity induces convergent Omicron RBD evolution
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Antigenicity and receptor affinity of SARS-CoV-2 BA.2.86 spike
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Repeated Omicron exposures override ancestral SARS-CoV-2 immune imprinting
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Evolving antibody response to SARS-CoV-2 antigenic shift from XBB to JN.1
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Controlling the SARS-CoV-2 spike glycoprotein conformation
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Structure-guided covalent stabilization of coronavirus spike glycoprotein trimers in the closed conformation
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The SARS-CoV-2 spike reversibly samples an open-trimer conformation exposing novel epitopes
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Langevin thermostat for rigid body dynamics
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Constant pressure molecular dynamics algorithms
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Constant pressure molecular dynamics simulation: The Langevin piston method
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Scalable molecular dynamics on CPU and GPU architectures with NAMD
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Characterization of protein-folding pathways by reduced-space modeling
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Recurrent SARS-CoV-2 spike mutations confer growth advantages to select JN.1 sublineages
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Quantification of biases in predictions of protein–protein binding affinity changes upon mutations
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BeAtMuSiC: prediction of changes in protein–protein binding affinity on mutations
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The RING 2.0 web server for high quality residue interaction networks
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Mutations in the SARS-CoV-2 spike receptor binding domain and their delicate balance between ACE2 affinity and antibody evasion
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Deep mutational scanning of SARS-CoV-2 Omicron BA.2.86 and epistatic emergence of the KP.3 variant
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Omicron BA.2 specifically evades broad sarbecovirus neutralizing antibodies
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The evolution of allostery in a protein family
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Canonical dynamics: Equilibrium phase-space distributions
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Virological characteristics of the SARS‐CoV‐2 Omicron EG.5.1 variant
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Conformational dynamics of SARS-CoV-2 trimeric spike glycoprotein in complex with receptor ACE2 revealed by cryo-EM
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Cryo-EM structure of the 2019-nCoV spike in the prefusion conformation
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A highly conserved cryptic epitope in the receptor binding domains of SARS-CoV-2 and SARS-CoV
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Structure-based design of prefusion-stabilized SARS-CoV-2 spikes
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Distinct conformational states of SARS-CoV-2 spike protein
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In situ structural analysis of SARS-CoV-2 spike reveals flexibility mediated by three hinges
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Ultrapotent human antibodies protect against SARS-CoV-2 challenge via multiple mechanisms
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Broad and potent activity against SARS-like viruses by an engineered human monoclonal antibody
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The emerging plasticity of SARS-CoV-2
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Structural basis of SARS-CoV-2 Omicron immune evasion and receptor engagement
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Structures of the Omicron spike trimer with ACE2 and an anti-Omicron antibody
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A broadly cross-reactive antibody neutralizes and protects against sarbecovirus challenge in mice
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Broadly neutralizing antibodies against sarbecoviruses generated by immunization of macaques with an AS03-adjuvanted COVID-19 vaccine
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