| P50 | author | Brian H Morrow | Q57016681 |
| P2093 | author name string | Wei Chen | |
| | Chuanyin Shi | |
| | Jana K Shen | |
| P2860 | cites work | CHARMM: the biomolecular simulation program | Q24658108 |
| | GROMACS: fast, flexible, and free | Q27860998 |
| | pH-Dependent conformational changes in proteins and their effect on experimental pK(a)s: the case of Nitrophorin 4 | Q28484811 |
| | pH replica-exchange method based on discrete protonation states | Q28728601 |
| | Continuous Constant pH Molecular Dynamics in Explicit Solvent with pH-Based Replica Exchange | Q29394790 |
| | Essentials for ATP synthesis by F1F0 ATP synthases | Q30268372 |
| | Toward the accurate first-principles prediction of ionization equilibria in proteins. | Q30355994 |
| | Reversibility of prion misfolding: insights from constant-pH molecular dynamics simulations. | Q30419273 |
| | Structural basis for proton conduction and inhibition by the influenza M2 protein | Q30570161 |
| | Constant pH replica exchange molecular dynamics in biomolecules using a discrete protonation model | Q33880577 |
| | Constant pH molecular dynamics with proton tautomerism | Q34350350 |
| | Large shifts in pKa values of lysine residues buried inside a protein | Q34750136 |
| | LINKED FUNCTIONS AND RECIPROCAL EFFECTS IN HEMOGLOBIN: A SECOND LOOK. | Q35493170 |
| | Predicting extreme pKa shifts in staphylococcal nuclease mutants with constant pH molecular dynamics | Q35541836 |
| | Multi-Site λ-dynamics for simulated Structure-Activity Relationship studies | Q35572848 |
| | Progress in the prediction of pKa values in proteins | Q35627466 |
| | Effects of two solvent conditions on the free energy landscape of the BBL peripheral subunit binding domain | Q35670283 |
| | Constant pH Molecular Dynamics Simulations of Nucleic Acids in Explicit Solvent | Q35751959 |
| | Thermodynamic coupling of protonation and conformational equilibria in proteins: theory and simulation | Q35866766 |
| | H++ 3.0: automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations | Q36088442 |
| | Biomolecular simulations at constant pH. | Q36101089 |
| | Unraveling A Trap-and-Trigger Mechanism in the pH-Sensitive Self-Assembly of Spider Silk Proteins | Q36135335 |
| | Charge-leveling and proper treatment of long-range electrostatics in all-atom molecular dynamics at constant pH. | Q36437502 |
| | Atomistic simulations of pH-dependent self-assembly of micelle and bilayer from fatty acids. | Q36453895 |
| | Recent advances in implicit solvent-based methods for biomolecular simulations | Q36662616 |
| | pH-dependent dynamics of complex RNA macromolecules | Q36697118 |
| | Towards Accurate Prediction of Protonation Equilibrium of Nucleic Acids | Q36697198 |
| | Chaperone activation by unfolding | Q36747696 |
| | High tolerance for ionizable residues in the hydrophobic interior of proteins | Q36976733 |
| | pH-dependent mechanism of nitric oxide release in nitrophorins 2 and 4 | Q37124752 |
| | Multidrug efflux transporter, AcrB--the pumping mechanism | Q37222943 |
| | pH-replica exchange molecular dynamics in proteins using a discrete protonation method | Q37340971 |
| | Self-assembly and bilayer-micelle transition of fatty acids studied by replica-exchange constant pH molecular dynamics | Q37624498 |
| | The pH-triggered conversion of the PrP(c) to PrP(sc.). | Q38104428 |
| | Measuring the successes and deficiencies of constant pH molecular dynamics: a blind prediction study | Q39472349 |
| | Probing pH-dependent dissociation of HdeA dimers | Q39500290 |
| | pKa determination of histidine residues in α-conotoxin MII peptides by 1H NMR and constant pH molecular dynamics simulation | Q39991401 |
| | Predicting pKa values with continuous constant pH molecular dynamics | Q40014209 |
| | pH-sensitive residues in the p19 RNA silencing suppressor protein from carnation Italian ringspot virus affect siRNA binding stability | Q40563969 |
| | Fine-tuning the pH trigger of self-assembly | Q41973447 |
| | Coupling Constant pH Molecular Dynamics with Accelerated Molecular Dynamics | Q42035856 |
| | Introducing titratable water to all-atom molecular dynamics at constant pH. | Q42566399 |
| | Deconstructing activation events in rhodopsin | Q42624607 |
| | Constant pH Molecular Dynamics in Explicit Solvent with λ-Dynamics | Q42756318 |
| | Characterizing the protonation state of cytosine in transient G·C Hoogsteen base pairs in duplex DNA. | Q43089295 |
| | Constant pH molecular dynamics in generalized Born implicit solvent | Q43734394 |
| | Evidence for a catalytic dyad in the active site of homocitrate synthase from Saccharomyces cerevisiae | Q44281030 |
| | Molecular dynamics simulations of ionic and nonionic surfactant micelles with a generalized Born implicit-solvent model. | Q45127740 |
| | Conformational study of GSH and GSSG using constant-pH molecular dynamics simulations | Q45226098 |
| | The N-terminal domains of spider silk proteins assemble ultrafast and protected from charge screening | Q46067451 |
| | Toward accurate prediction of pKa values for internal protein residues: the importance of conformational relaxation and desolvation energy. | Q51549010 |
| | Harmonic Fourier beads method for studying rare events on rugged energy surfaces. | Q51928884 |
| | PROPKA3: Consistent Treatment of Internal and Surface Residues in Empirical pKa Predictions | Q57129760 |
| | Constant pH simulations with the coarse-grained MARTINI model — Application to oleic acid aggregates | Q57588705 |
| | Constant-pH molecular dynamics using continuous titration coordinates | Q62764040 |
| | Simulating pH titration of a single surfactant in ionic and nonionic surfactant micelles | Q82326361 |
| | Constant-pH Molecular Dynamics Simulations Reveal a β-Rich Form of the Human Prion Protein | Q85033594 |
| | Enhancing Conformation and Protonation State Sampling of Hen Egg White Lysozyme Using pH Replica Exchange Molecular Dynamics | Q86801138 |
| P433 | issue | 10-11 | |
| P304 | page(s) | 830-838 | |
| P577 | publication date | 2014-01-01 | |
| P1433 | published in | Molecular Simulation | Q3319474 |
| P1476 | title | Recent development and application of constant pH molecular dynamics | |
| P478 | volume | 40 | |